(2R)-N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]butanamide

C56H67ClN8O6S2 — CID 159622450

About (2R)-N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]butanamide

(2R)-N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]butanamide (PubChem CID 159622450) has the molecular formula C56H67ClN8O6S2 and a molecular weight of 1047.79 g/mol. Its IUPAC name is (2R)-N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]butanamide.

Molecular Properties

• Compound Name: (2R)-N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]butanamide
• PubChem CID: 159622450
• Molecular Formula: C56H67ClN8O6S2
• Molecular Weight: 1047.79 g/mol
• Exact Mass: 1046.43
• IUPAC Name: (2R)-N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]butanamide
• SMILES: CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)nccc2s1)C1CCOCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3Cl)nccc2s1)C1CCOCC1
• InChI: InChI=1S/C28H33ClN4O3S.C28H34N4O3S/c1-3-17(2)26(34)31-23(18-11-15-36-16-12-18)28(35)33-14-6-9-21(33)27-32-25-22(37-27)10-13-30-24(25)19-7-4-5-8-20(19)29;1-3-18(2)26(33)30-24(20-12-16-35-17-13-20)28(34)32-15-7-10-21(32)27-31-25-22(36-27)11-14-29-23(25)19-8-5-4-6-9-19/h4-5,7-8,10,13,17-18,21,23H,3,6,9,11-12,14-16H2,1-2H3,(H,31,34);4-6,8-9,11,14,18,20-21,24H,3,7,10,12-13,15-17H2,1-2H3,(H,30,33)/t17-,21+,23+;18-,21+,24+/m11/s1
• InChIKey: MOBGVALZHSIAEO-KERMMZFKSA-N
• XLogP: 10.61
• TPSA: 168.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.79
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]butanamide?

The IUPAC name of (2R)-N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]butanamide (CID 159622450) is (2R)-N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]butanamide.

What is the SMILES notation for (2R)-N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]butanamide?

The canonical SMILES for (2R)-N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]butanamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)nccc2s1)C1CCOCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3Cl)nccc2s1)C1CCOCC1.

What is the InChIKey of (2R)-N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]butanamide?

The InChIKey is MOBGVALZHSIAEO-KERMMZFKSA-N. The full InChI is InChI=1S/C28H33ClN4O3S.C28H34N4O3S/c1-3-17(2)26(34)31-23(18-11-15-36-16-12-18)28(35)33-14-6-9-21(33)27-32-25-22(37-27)10-13-30-24(25)19-7-4-5-8-20(19)29;1-3-18(2)26(33)30-24(20-12-16-35-17-13-20)28(34)32-15-7-10-21(32)27-31-25-22(36-27)11-14-29-23(25)19-8-5-4-6-9-19/h4-5,7-8,10,13,17-18,21,23H,3,6,9,11-12,14-16H2,1-2H3,(H,31,34);4-6,8-9,11,14,18,20-21,24H,3,7,10,12-13,15-17H2,1-2H3,(H,30,33)/t17-,21+,23+;18-,21+,24+/m11/s1.

What are the key properties of (2R)-N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]butanamide?

(2R)-N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]butanamide has a molecular weight of 1047.79 g/mol, XLogP of 10.61, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]butanamide is sourced from PubChem (CID 159622450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).