4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(1S)-1-cyclopropylethyl]amino]-4-methyl-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide;5-[6-(cyclohexylamino)-4-cyclopropyl-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-(cyclopentylamino)-4-methyl-3-pyridinyl]-N-(3-hydroxycyclobutyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;N-(2-hydroxy-2-methylpropyl)-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide — IUPAC name, SMILES, InChIKey & properties

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(1S)-1-cyclopropylethyl]amino]-4-methyl-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide;5-[6-(cyclohexylamino)-4-cyclopropyl-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-(cyclopentylamino)-4-methyl-3-pyridinyl]-N-(3-hydroxycyclobutyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;N-(2-hydroxy-2-methylpropyl)-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide

4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(1S)-1-cyclopropylethyl]amino]-4-methyl-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide;5-[6-(cyclohexylamino)-4-cyclopropyl-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-(cyclopentylamino)-4-methyl-3-pyridinyl]-N-(3-hydroxycyclobutyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;N-(2-hydroxy-2-methylpropyl)-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide (PubChem CID 158079301) has the molecular formula C104H142N20O13S5 and a molecular weight of 2040.74 g/mol. Its IUPAC name is 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(1S)-1-cyclopropylethyl]amino]-4-methyl-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide;5-[6-(cyclohexylamino)-4-cyclopropyl-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-(cyclopentylamino)-4-methyl-3-pyridinyl]-N-(3-hydroxycyclobutyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;N-(2-hydroxy-2-methylpropyl)-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-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-[[(1S)-1-cyclopropylethyl]amino]-4-methyl-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide;5-[6-(cyclohexylamino)-4-cyclopropyl-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-(cyclopentylamino)-4-methyl-3-pyridinyl]-N-(3-hydroxycyclobutyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;N-(2-hydroxy-2-methylpropyl)-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
PubChem CID	158079301
Molecular Formula	C104H142N20O13S5
Molecular Weight	2040.74 g/mol
Exact Mass	2038.97
IUPAC Name	4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(1S)-1-cyclopropylethyl]amino]-4-methyl-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide;5-[6-(cyclohexylamino)-4-cyclopropyl-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-(cyclopentylamino)-4-methyl-3-pyridinyl]-N-(3-hydroxycyclobutyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;N-(2-hydroxy-2-methylpropyl)-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
SMILES	C[C@H]1CCCCN1C(=O)c1nc(C(=O)NC2CCS(=O)(=O)CC2)sc1-c1cnc(NC2CCCCC2)cc1C1CC1.Cc1cc(NC(C)C)ncc1-c1sc(C(=O)NCC(C)(C)O)nc1C(=O)N1CCC[C@@H]1C.Cc1cc(NC2CCCC2)ncc1-c1sc(C(=O)NC2CC(O)C2)nc1C(=O)N1CCC[C@@H]1C.Cc1cc(N[C@@H](C)C2CC2)ncc1-c1sc(C(=O)NCC(C)(C)O)nc1C(=O)N1C2CCC1CC2
InChI	InChI=1S/C30H41N5O4S2.C26H35N5O3S.C25H33N5O3S.C23H33N5O3S/c1-19-7-5-6-14-35(19)30(37)26-27(40-29(34-26)28(36)33-22-12-15-41(38,39)16-13-22)24-18-31-25(17-23(24)20-10-11-20)32-21-8-3-2-4-9-21;1-14-11-20(29-15(2)16-5-6-16)27-12-19(14)22-21(25(33)31-17-7-8-18(31)10-9-17)30-24(35-22)23(32)28-13-26(3,4)34;1-14-10-20(27-16-7-3-4-8-16)26-13-19(14)22-21(25(33)30-9-5-6-15(30)2)29-24(34-22)23(32)28-17-11-18(31)12-17;1-13(2)26-17-10-14(3)16(11-24-17)19-18(22(30)28-9-7-8-15(28)4)27-21(32-19)20(29)25-12-23(5,6)31/h17-22H,2-16H2,1H3,(H,31,32)(H,33,36);11-12,15-18,34H,5-10,13H2,1-4H3,(H,27,29)(H,28,32);10,13,15-18,31H,3-9,11-12H2,1-2H3,(H,26,27)(H,28,32);10-11,13,15,31H,7-9,12H2,1-6H3,(H,24,26)(H,25,29)/t19-;2*15-,17?,18?;15-/m0000/s1
InChIKey	FMTFFSZWLQYVIW-WQJIIXEDSA-N
XLogP	16.34
TPSA	443.71 Å²
H-Bond Donors	11
H-Bond Acceptors	29
Rotatable Bonds	28
Heavy Atoms	142
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2040.74
LogP ≤ 5	16.34
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	29

Analyze 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(1S)-1-cyclopropylethyl]amino]-4-methyl-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide;5-[6-(cyclohexylamino)-4-cyclopropyl-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-(cyclopentylamino)-4-methyl-3-pyridinyl]-N-(3-hydroxycyclobutyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;N-(2-hydroxy-2-methylpropyl)-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(1S)-1-cyclopropylethyl]amino]-4-methyl-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide;5-[6-(cyclohexylamino)-4-cyclopropyl-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-(cyclopentylamino)-4-methyl-3-pyridinyl]-N-(3-hydroxycyclobutyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;N-(2-hydroxy-2-methylpropyl)-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-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-[[(1S)-1-cyclopropylethyl]amino]-4-methyl-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide;5-[6-(cyclohexylamino)-4-cyclopropyl-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-(cyclopentylamino)-4-methyl-3-pyridinyl]-N-(3-hydroxycyclobutyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;N-(2-hydroxy-2-methylpropyl)-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide (CID 158079301) is 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(1S)-1-cyclopropylethyl]amino]-4-methyl-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide;5-[6-(cyclohexylamino)-4-cyclopropyl-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-(cyclopentylamino)-4-methyl-3-pyridinyl]-N-(3-hydroxycyclobutyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;N-(2-hydroxy-2-methylpropyl)-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-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-[[(1S)-1-cyclopropylethyl]amino]-4-methyl-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide;5-[6-(cyclohexylamino)-4-cyclopropyl-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-(cyclopentylamino)-4-methyl-3-pyridinyl]-N-(3-hydroxycyclobutyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;N-(2-hydroxy-2-methylpropyl)-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-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-[[(1S)-1-cyclopropylethyl]amino]-4-methyl-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide;5-[6-(cyclohexylamino)-4-cyclopropyl-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-(cyclopentylamino)-4-methyl-3-pyridinyl]-N-(3-hydroxycyclobutyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;N-(2-hydroxy-2-methylpropyl)-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide is C[C@H]1CCCCN1C(=O)c1nc(C(=O)NC2CCS(=O)(=O)CC2)sc1-c1cnc(NC2CCCCC2)cc1C1CC1.Cc1cc(NC(C)C)ncc1-c1sc(C(=O)NCC(C)(C)O)nc1C(=O)N1CCC[C@@H]1C.Cc1cc(NC2CCCC2)ncc1-c1sc(C(=O)NC2CC(O)C2)nc1C(=O)N1CCC[C@@H]1C.Cc1cc(N[C@@H](C)C2CC2)ncc1-c1sc(C(=O)NCC(C)(C)O)nc1C(=O)N1C2CCC1CC2.

What is the InChIKey of 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(1S)-1-cyclopropylethyl]amino]-4-methyl-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide;5-[6-(cyclohexylamino)-4-cyclopropyl-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-(cyclopentylamino)-4-methyl-3-pyridinyl]-N-(3-hydroxycyclobutyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;N-(2-hydroxy-2-methylpropyl)-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide?

The InChIKey is FMTFFSZWLQYVIW-WQJIIXEDSA-N. The full InChI is InChI=1S/C30H41N5O4S2.C26H35N5O3S.C25H33N5O3S.C23H33N5O3S/c1-19-7-5-6-14-35(19)30(37)26-27(40-29(34-26)28(36)33-22-12-15-41(38,39)16-13-22)24-18-31-25(17-23(24)20-10-11-20)32-21-8-3-2-4-9-21;1-14-11-20(29-15(2)16-5-6-16)27-12-19(14)22-21(25(33)31-17-7-8-18(31)10-9-17)30-24(35-22)23(32)28-13-26(3,4)34;1-14-10-20(27-16-7-3-4-8-16)26-13-19(14)22-21(25(33)30-9-5-6-15(30)2)29-24(34-22)23(32)28-17-11-18(31)12-17;1-13(2)26-17-10-14(3)16(11-24-17)19-18(22(30)28-9-7-8-15(28)4)27-21(32-19)20(29)25-12-23(5,6)31/h17-22H,2-16H2,1H3,(H,31,32)(H,33,36);11-12,15-18,34H,5-10,13H2,1-4H3,(H,27,29)(H,28,32);10,13,15-18,31H,3-9,11-12H2,1-2H3,(H,26,27)(H,28,32);10-11,13,15,31H,7-9,12H2,1-6H3,(H,24,26)(H,25,29)/t19-;2*15-,17?,18?;15-/m0000/s1.

What are the key properties of 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(1S)-1-cyclopropylethyl]amino]-4-methyl-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide;5-[6-(cyclohexylamino)-4-cyclopropyl-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-(cyclopentylamino)-4-methyl-3-pyridinyl]-N-(3-hydroxycyclobutyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;N-(2-hydroxy-2-methylpropyl)-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide?

Where does this data come from?

All data for 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(1S)-1-cyclopropylethyl]amino]-4-methyl-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide;5-[6-(cyclohexylamino)-4-cyclopropyl-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-(cyclopentylamino)-4-methyl-3-pyridinyl]-N-(3-hydroxycyclobutyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;N-(2-hydroxy-2-methylpropyl)-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 158079301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).