4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(2R)-1-hydroxypropan-2-yl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(3R,4R)-4-hydroxyoxolan-3-yl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(2R)-1-hydroxypropan-2-yl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-[[(2S)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
C146H202N30O20S7 — CID 158883022
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(2R)-1-hydroxypropan-2-yl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(3R,4R)-4-hydroxyoxolan-3-yl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(2R)-1-hydroxypropan-2-yl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-[[(2S)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
SMILESCC[C@@H](C)Nc1cc(C)c(-c2sc(C(=O)NC3CCS(=O)(=O)CC3)nc2C(=O)N2CCC[C@@H]2C)cn1.CC[C@@H](C)Nc1cc(C)c(-c2sc(C(=O)N[C@@H]3CCC[C@H]3O)nc2C(=O)N2CCC[C@@H]2C)cn1.CC[C@@H](C)Nc1cc(C)c(-c2sc(C(=O)N[C@H](C)CO)nc2C(=O)N2C3CCC2CC3)cn1.CC[C@H](C)Nc1cc(C)c(-c2sc(C(=O)N[C@@H](C)C(C)(C)O)nc2C(=O)N2CCC[C@@H]2C)cn1.Cc1cc(NC(C)C)ncc1-c1sc(C(=O)N[C@@H]2COC[C@@H]2O)nc1C(=O)N1C2CCC1CC2.Cc1cc(NC(C)C)ncc1-c1sc(C(=O)N[C@H](C)CO)nc1C(=O)N1C2CCC1CC2
InChIInChI=1S/C25H35N5O4S2.C25H35N5O3S.C25H37N5O3S.C24H31N5O4S.C24H33N5O3S.C23H31N5O3S/c1-5-16(3)27-20-13-15(2)19(14-26-20)22-21(25(32)30-10-6-7-17(30)4)29-24(35-22)23(31)28-18-8-11-36(33,34)12-9-18;1-5-15(3)27-20-12-14(2)17(13-26-20)22-21(25(33)30-11-7-8-16(30)4)29-24(34-22)23(32)28-18-9-6-10-19(18)31;1-8-15(3)27-19-12-14(2)18(13-26-19)21-20(24(32)30-11-9-10-16(30)4)29-23(34-21)22(31)28-17(5)25(6,7)33;1-12(2)26-19-8-13(3)16(9-25-19)21-20(24(32)29-14-4-5-15(29)7-6-14)28-23(34-21)22(31)27-17-10-33-11-18(17)30;1-5-14(3)26-19-10-13(2)18(11-25-19)21-20(24(32)29-16-6-7-17(29)9-8-16)28-23(33-21)22(31)27-15(4)12-30;1-12(2)25-18-9-13(3)17(10-24-18)20-19(23(31)28-15-5-6-16(28)8-7-15)27-22(32-20)21(30)26-14(4)11-29/h13-14,16-18H,5-12H2,1-4H3,(H,26,27)(H,28,31);12-13,15-16,18-19,31H,5-11H2,1-4H3,(H,26,27)(H,28,32);12-13,15-17,33H,8-11H2,1-7H3,(H,26,27)(H,28,31);8-9,12,14-15,17-18,30H,4-7,10-11H2,1-3H3,(H,25,26)(H,27,31);10-11,14-17,30H,5-9,12H2,1-4H3,(H,25,26)(H,27,31);9-10,12,14-16,29H,5-8,11H2,1-4H3,(H,24,25)(H,26,30)/t16-,17+;15-,16+,18-,19-;15-,16-,17-;14?,15?,17-,18+;14-,15-,16?,17?;14-,15?,16?/m110111/s1
InChIKeyJDGNJDJZRLEPSR-NWLKRYEMSA-N
MW2921.88 g/mol
LogP21.29
Rot. Bonds43
About 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(2R)-1-hydroxypropan-2-yl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(3R,4R)-4-hydroxyoxolan-3-yl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(2R)-1-hydroxypropan-2-yl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-[[(2S)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(2R)-1-hydroxypropan-2-yl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(3R,4R)-4-hydroxyoxolan-3-yl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(2R)-1-hydroxypropan-2-yl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-[[(2S)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide (PubChem CID 158883022) has the molecular formula C146H202N30O20S7 and a molecular weight of 2921.88 g/mol. Its IUPAC name is 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(2R)-1-hydroxypropan-2-yl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(3R,4R)-4-hydroxyoxolan-3-yl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(2R)-1-hydroxypropan-2-yl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-[[(2S)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide.
Molecular Properties
| Compound Name | 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(2R)-1-hydroxypropan-2-yl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(3R,4R)-4-hydroxyoxolan-3-yl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(2R)-1-hydroxypropan-2-yl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-[[(2S)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide |
|---|---|
| PubChem CID | 158883022 |
| Molecular Formula | C146H202N30O20S7 |
| Molecular Weight | 2921.88 g/mol |
| Exact Mass | 2919.38 |
| IUPAC Name | 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(2R)-1-hydroxypropan-2-yl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(3R,4R)-4-hydroxyoxolan-3-yl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(2R)-1-hydroxypropan-2-yl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-[[(2S)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide |
| SMILES | CC[C@@H](C)Nc1cc(C)c(-c2sc(C(=O)NC3CCS(=O)(=O)CC3)nc2C(=O)N2CCC[C@@H]2C)cn1.CC[C@@H](C)Nc1cc(C)c(-c2sc(C(=O)N[C@@H]3CCC[C@H]3O)nc2C(=O)N2CCC[C@@H]2C)cn1.CC[C@@H](C)Nc1cc(C)c(-c2sc(C(=O)N[C@H](C)CO)nc2C(=O)N2C3CCC2CC3)cn1.CC[C@H](C)Nc1cc(C)c(-c2sc(C(=O)N[C@@H](C)C(C)(C)O)nc2C(=O)N2CCC[C@@H]2C)cn1.Cc1cc(NC(C)C)ncc1-c1sc(C(=O)N[C@@H]2COC[C@@H]2O)nc1C(=O)N1C2CCC1CC2.Cc1cc(NC(C)C)ncc1-c1sc(C(=O)N[C@H](C)CO)nc1C(=O)N1C2CCC1CC2 |
| InChI | InChI=1S/C25H35N5O4S2.C25H35N5O3S.C25H37N5O3S.C24H31N5O4S.C24H33N5O3S.C23H31N5O3S/c1-5-16(3)27-20-13-15(2)19(14-26-20)22-21(25(32)30-10-6-7-17(30)4)29-24(35-22)23(31)28-18-8-11-36(33,34)12-9-18;1-5-15(3)27-20-12-14(2)17(13-26-20)22-21(25(33)30-11-7-8-16(30)4)29-24(34-22)23(32)28-18-9-6-10-19(18)31;1-8-15(3)27-19-12-14(2)18(13-26-19)21-20(24(32)30-11-9-10-16(30)4)29-23(34-21)22(31)28-17(5)25(6,7)33;1-12(2)26-19-8-13(3)16(9-25-19)21-20(24(32)29-14-4-5-15(29)7-6-14)28-23(34-21)22(31)27-17-10-33-11-18(17)30;1-5-14(3)26-19-10-13(2)18(11-25-19)21-20(24(32)29-16-6-7-17(29)9-8-16)28-23(33-21)22(31)27-15(4)12-30;1-12(2)25-18-9-13(3)17(10-24-18)20-19(23(31)28-15-5-6-16(28)8-7-15)27-22(32-20)21(30)26-14(4)11-29/h13-14,16-18H,5-12H2,1-4H3,(H,26,27)(H,28,31);12-13,15-16,18-19,31H,5-11H2,1-4H3,(H,26,27)(H,28,32);12-13,15-17,33H,8-11H2,1-7H3,(H,26,27)(H,28,31);8-9,12,14-15,17-18,30H,4-7,10-11H2,1-3H3,(H,25,26)(H,27,31);10-11,14-17,30H,5-9,12H2,1-4H3,(H,25,26)(H,27,31);9-10,12,14-16,29H,5-8,11H2,1-4H3,(H,24,25)(H,26,30)/t16-,17+;15-,16+,18-,19-;15-,16-,17-;14?,15?,17-,18+;14-,15-,16?,17?;14-,15?,16?/m110111/s1 |
| InChIKey | JDGNJDJZRLEPSR-NWLKRYEMSA-N |
| XLogP | 21.29 |
| TPSA | 667.84 Ų |
| H-Bond Donors | 17 |
| H-Bond Acceptors | 44 |
| Rotatable Bonds | 43 |
| Heavy Atoms | 203 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2921.88 |
| LogP ≤ 5 | 21.29 |
| H-Bond Donors ≤ 5 | 17 |
| H-Bond Acceptors ≤ 10 | 44 |
Frequently Asked Questions
What is the IUPAC name of 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(2R)-1-hydroxypropan-2-yl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(3R,4R)-4-hydroxyoxolan-3-yl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(2R)-1-hydroxypropan-2-yl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-[[(2S)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(2R)-1-hydroxypropan-2-yl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(3R,4R)-4-hydroxyoxolan-3-yl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(2R)-1-hydroxypropan-2-yl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-[[(2S)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide (CID 158883022) is 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(2R)-1-hydroxypropan-2-yl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(3R,4R)-4-hydroxyoxolan-3-yl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(2R)-1-hydroxypropan-2-yl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-[[(2S)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(2R)-1-hydroxypropan-2-yl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(3R,4R)-4-hydroxyoxolan-3-yl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(2R)-1-hydroxypropan-2-yl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-[[(2S)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(2R)-1-hydroxypropan-2-yl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(3R,4R)-4-hydroxyoxolan-3-yl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(2R)-1-hydroxypropan-2-yl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-[[(2S)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide is CC[C@@H](C)Nc1cc(C)c(-c2sc(C(=O)NC3CCS(=O)(=O)CC3)nc2C(=O)N2CCC[C@@H]2C)cn1.CC[C@@H](C)Nc1cc(C)c(-c2sc(C(=O)N[C@@H]3CCC[C@H]3O)nc2C(=O)N2CCC[C@@H]2C)cn1.CC[C@@H](C)Nc1cc(C)c(-c2sc(C(=O)N[C@H](C)CO)nc2C(=O)N2C3CCC2CC3)cn1.CC[C@H](C)Nc1cc(C)c(-c2sc(C(=O)N[C@@H](C)C(C)(C)O)nc2C(=O)N2CCC[C@@H]2C)cn1.Cc1cc(NC(C)C)ncc1-c1sc(C(=O)N[C@@H]2COC[C@@H]2O)nc1C(=O)N1C2CCC1CC2.Cc1cc(NC(C)C)ncc1-c1sc(C(=O)N[C@H](C)CO)nc1C(=O)N1C2CCC1CC2.
What is the InChIKey of 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(2R)-1-hydroxypropan-2-yl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(3R,4R)-4-hydroxyoxolan-3-yl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(2R)-1-hydroxypropan-2-yl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-[[(2S)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide?
The InChIKey is JDGNJDJZRLEPSR-NWLKRYEMSA-N. The full InChI is InChI=1S/C25H35N5O4S2.C25H35N5O3S.C25H37N5O3S.C24H31N5O4S.C24H33N5O3S.C23H31N5O3S/c1-5-16(3)27-20-13-15(2)19(14-26-20)22-21(25(32)30-10-6-7-17(30)4)29-24(35-22)23(31)28-18-8-11-36(33,34)12-9-18;1-5-15(3)27-20-12-14(2)17(13-26-20)22-21(25(33)30-11-7-8-16(30)4)29-24(34-22)23(32)28-18-9-6-10-19(18)31;1-8-15(3)27-19-12-14(2)18(13-26-19)21-20(24(32)30-11-9-10-16(30)4)29-23(34-21)22(31)28-17(5)25(6,7)33;1-12(2)26-19-8-13(3)16(9-25-19)21-20(24(32)29-14-4-5-15(29)7-6-14)28-23(34-21)22(31)27-17-10-33-11-18(17)30;1-5-14(3)26-19-10-13(2)18(11-25-19)21-20(24(32)29-16-6-7-17(29)9-8-16)28-23(33-21)22(31)27-15(4)12-30;1-12(2)25-18-9-13(3)17(10-24-18)20-19(23(31)28-15-5-6-16(28)8-7-15)27-22(32-20)21(30)26-14(4)11-29/h13-14,16-18H,5-12H2,1-4H3,(H,26,27)(H,28,31);12-13,15-16,18-19,31H,5-11H2,1-4H3,(H,26,27)(H,28,32);12-13,15-17,33H,8-11H2,1-7H3,(H,26,27)(H,28,31);8-9,12,14-15,17-18,30H,4-7,10-11H2,1-3H3,(H,25,26)(H,27,31);10-11,14-17,30H,5-9,12H2,1-4H3,(H,25,26)(H,27,31);9-10,12,14-16,29H,5-8,11H2,1-4H3,(H,24,25)(H,26,30)/t16-,17+;15-,16+,18-,19-;15-,16-,17-;14?,15?,17-,18+;14-,15-,16?,17?;14-,15?,16?/m110111/s1.
What are the key properties of 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(2R)-1-hydroxypropan-2-yl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(3R,4R)-4-hydroxyoxolan-3-yl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(2R)-1-hydroxypropan-2-yl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-[[(2S)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide?
4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(2R)-1-hydroxypropan-2-yl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(3R,4R)-4-hydroxyoxolan-3-yl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(2R)-1-hydroxypropan-2-yl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-[[(2S)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide has a molecular weight of 2921.88 g/mol, XLogP of 21.29, 43 rotatable bonds, 17 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(2R)-1-hydroxypropan-2-yl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(3R,4R)-4-hydroxyoxolan-3-yl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(2R)-1-hydroxypropan-2-yl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-[[(2S)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 158883022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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- PubChem CID 158883022 — identifiers, structure, computed properties (public domain)
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