(2S)-N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(methylamino)-N-[(1S)-2-oxo-1-[1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl]-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide

C115H139ClFN19O13S4 — CID 159550464

About (2S)-N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(methylamino)-N-[(1S)-2-oxo-1-[1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl]-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide

(2S)-N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(methylamino)-N-[(1S)-2-oxo-1-[1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl]-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide (PubChem CID 159550464) has the molecular formula C115H139ClFN19O13S4 and a molecular weight of 2178.22 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(methylamino)-N-[(1S)-2-oxo-1-[1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl]-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(methylamino)-N-[(1S)-2-oxo-1-[1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl]-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide
• PubChem CID: 159550464
• Molecular Formula: C115H139ClFN19O13S4
• Molecular Weight: 2178.22 g/mol
• Exact Mass: 2175.94
• IUPAC Name: (2S)-N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(methylamino)-N-[(1S)-2-oxo-1-[1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl]-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccc(F)cc3)nccc2s1)C1CCOCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)cccc2s1)C1CCN(C(=O)[C@H]2CCCO2)CC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)ccnc2s1)C1CCOCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3Cl)cccc2s1)C1CCOCC1
• InChI: InChI=1S/C33H41N5O4S.C28H33ClN4O3S.C27H32FN5O3S.C27H33N5O3S/c1-21(34-2)30(39)35-28(23-15-18-37(19-16-23)32(40)26-13-8-20-42-26)33(41)38-17-7-12-25(38)31-36-29-24(11-6-14-27(29)43-31)22-9-4-3-5-10-22;1-17(30-2)26(34)31-24(18-12-15-36-16-13-18)28(35)33-14-6-10-22(33)27-32-25-20(8-5-11-23(25)37-27)19-7-3-4-9-21(19)29;1-16(29-2)25(34)31-23(18-10-14-36-15-11-18)27(35)33-13-3-4-20(33)26-32-24-21(37-26)9-12-30-22(24)17-5-7-19(28)8-6-17;1-17(28-2)24(33)30-22(19-11-15-35-16-12-19)27(34)32-14-6-9-21(32)25-31-23-20(10-13-29-26(23)36-25)18-7-4-3-5-8-18/h3-6,9-11,14,21,23,25-26,28,34H,7-8,12-13,15-20H2,1-2H3,(H,35,39);3-5,7-9,11,17-18,22,24,30H,6,10,12-16H2,1-2H3,(H,31,34);5-9,12,16,18,20,23,29H,3-4,10-11,13-15H2,1-2H3,(H,31,34);3-5,7-8,10,13,17,19,21-22,28H,6,9,11-12,14-16H2,1-2H3,(H,30,33)/t21-,25-,26+,28-;17-,22-,24-;16-,20-,23-;17-,21-,22-/m0000/s1
• InChIKey: MFIAXITVRBYDEA-YFUWWIQRSA-N
• XLogP: 16.16
• TPSA: 380.33 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 29
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2178.22
LogP ≤ 5	16.16
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(methylamino)-N-[(1S)-2-oxo-1-[1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl]-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide?

The IUPAC name of (2S)-N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(methylamino)-N-[(1S)-2-oxo-1-[1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl]-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide (CID 159550464) is (2S)-N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(methylamino)-N-[(1S)-2-oxo-1-[1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl]-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide.

What is the SMILES notation for (2S)-N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(methylamino)-N-[(1S)-2-oxo-1-[1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl]-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide?

The canonical SMILES for (2S)-N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(methylamino)-N-[(1S)-2-oxo-1-[1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl]-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccc(F)cc3)nccc2s1)C1CCOCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)cccc2s1)C1CCN(C(=O)[C@H]2CCCO2)CC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)ccnc2s1)C1CCOCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3Cl)cccc2s1)C1CCOCC1.

What is the InChIKey of (2S)-N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(methylamino)-N-[(1S)-2-oxo-1-[1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl]-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide?

The InChIKey is MFIAXITVRBYDEA-YFUWWIQRSA-N. The full InChI is InChI=1S/C33H41N5O4S.C28H33ClN4O3S.C27H32FN5O3S.C27H33N5O3S/c1-21(34-2)30(39)35-28(23-15-18-37(19-16-23)32(40)26-13-8-20-42-26)33(41)38-17-7-12-25(38)31-36-29-24(11-6-14-27(29)43-31)22-9-4-3-5-10-22;1-17(30-2)26(34)31-24(18-12-15-36-16-13-18)28(35)33-14-6-10-22(33)27-32-25-20(8-5-11-23(25)37-27)19-7-3-4-9-21(19)29;1-16(29-2)25(34)31-23(18-10-14-36-15-11-18)27(35)33-13-3-4-20(33)26-32-24-21(37-26)9-12-30-22(24)17-5-7-19(28)8-6-17;1-17(28-2)24(33)30-22(19-11-15-35-16-12-19)27(34)32-14-6-9-21(32)25-31-23-20(10-13-29-26(23)36-25)18-7-4-3-5-8-18/h3-6,9-11,14,21,23,25-26,28,34H,7-8,12-13,15-20H2,1-2H3,(H,35,39);3-5,7-9,11,17-18,22,24,30H,6,10,12-16H2,1-2H3,(H,31,34);5-9,12,16,18,20,23,29H,3-4,10-11,13-15H2,1-2H3,(H,31,34);3-5,7-8,10,13,17,19,21-22,28H,6,9,11-12,14-16H2,1-2H3,(H,30,33)/t21-,25-,26+,28-;17-,22-,24-;16-,20-,23-;17-,21-,22-/m0000/s1.

What are the key properties of (2S)-N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(methylamino)-N-[(1S)-2-oxo-1-[1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl]-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide?

(2S)-N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(methylamino)-N-[(1S)-2-oxo-1-[1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl]-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide has a molecular weight of 2178.22 g/mol, XLogP of 16.16, 29 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(methylamino)-N-[(1S)-2-oxo-1-[1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl]-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide is sourced from PubChem (CID 159550464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).