(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)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;methane

C58H73ClN8O5S2 — CID 158409976

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)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;methane

(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)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;methane (PubChem CID 158409976) has the molecular formula C58H73ClN8O5S2 and a molecular weight of 1061.86 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)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;methane.

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)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;methane
• PubChem CID: 158409976
• Molecular Formula: C58H73ClN8O5S2
• Molecular Weight: 1061.86 g/mol
• Exact Mass: 1060.48
• 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)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;methane
• SMILES: C.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)nccc2s1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3Cl)nccc2s1)C1CCOCC1
• InChI: InChI=1S/C29H36N4O2S.C28H33ClN4O3S.CH4/c1-3-19(2)27(34)31-25(21-13-8-5-9-14-21)29(35)33-18-10-15-22(33)28-32-26-23(36-28)16-17-30-24(26)20-11-6-4-7-12-20;1-3-17(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;/h4,6-7,11-12,16-17,19,21-22,25H,3,5,8-10,13-15,18H2,1-2H3,(H,31,34);4-5,7-8,10,13,17-18,21,23H,3,6,9,11-12,14-16H2,1-2H3,(H,31,34);1H4/t19-,22+,25+;17-,21+,23+;/m11./s1
• InChIKey: GZEKKSAUIYGLTA-IWMSDGSASA-N
• XLogP: 12.40
• TPSA: 159.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.86
LogP ≤ 5	12.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;methane?

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)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;methane (CID 158409976) 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)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;methane.

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)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;methane?

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)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;methane is C.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)nccc2s1)C1CCCCC1.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)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;methane?

The InChIKey is GZEKKSAUIYGLTA-IWMSDGSASA-N. The full InChI is InChI=1S/C29H36N4O2S.C28H33ClN4O3S.CH4/c1-3-19(2)27(34)31-25(21-13-8-5-9-14-21)29(35)33-18-10-15-22(33)28-32-26-23(36-28)16-17-30-24(26)20-11-6-4-7-12-20;1-3-17(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;/h4,6-7,11-12,16-17,19,21-22,25H,3,5,8-10,13-15,18H2,1-2H3,(H,31,34);4-5,7-8,10,13,17-18,21,23H,3,6,9,11-12,14-16H2,1-2H3,(H,31,34);1H4/t19-,22+,25+;17-,21+,23+;/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)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;methane?

(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)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;methane has a molecular weight of 1061.86 g/mol, XLogP of 12.40, 14 rotatable bonds, 2 hydrogen bond donors, and 11 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)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;methane is sourced from PubChem (CID 158409976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).