(3S)-1-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]piperidine-3-carboxylic acid

C38H37Cl2N7O4S — CID 146339697

About (3S)-1-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]piperidine-3-carboxylic acid

(3S)-1-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]piperidine-3-carboxylic acid (PubChem CID 146339697) has the molecular formula C38H37Cl2N7O4S and a molecular weight of 758.73 g/mol. Its IUPAC name is (3S)-1-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-1-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]piperidine-3-carboxylic acid
• PubChem CID: 146339697
• Molecular Formula: C38H37Cl2N7O4S
• Molecular Weight: 758.73 g/mol
• Exact Mass: 757.20
• IUPAC Name: (3S)-1-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]piperidine-3-carboxylic acid
• SMILES: COc1nc(-c2cccc(-c3cccc(Nc4nccc5sc(CN6CCC[C@H](C(=O)O)C6)nc45)c3Cl)c2Cl)ccc1CN1CC2(CCC(=O)N2)C1
• InChI: InChI=1S/C38H37Cl2N7O4S/c1-51-36-22(17-47-20-38(21-47)14-12-30(48)45-38)10-11-27(43-36)26-8-2-6-24(32(26)39)25-7-3-9-28(33(25)40)42-35-34-29(13-15-41-35)52-31(44-34)19-46-16-4-5-23(18-46)37(49)50/h2-3,6-11,13,15,23H,4-5,12,14,16-21H2,1H3,(H,41,42)(H,45,48)(H,49,50)/t23-/m0/s1
• InChIKey: SQNNFBINUSKBNQ-QHCPKHFHSA-N
• XLogP: 7.24
• TPSA: 132.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.73
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]piperidine-3-carboxylic acid?

The IUPAC name of (3S)-1-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]piperidine-3-carboxylic acid (CID 146339697) is (3S)-1-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3S)-1-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]piperidine-3-carboxylic acid?

The canonical SMILES for (3S)-1-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]piperidine-3-carboxylic acid is COc1nc(-c2cccc(-c3cccc(Nc4nccc5sc(CN6CCC[C@H](C(=O)O)C6)nc45)c3Cl)c2Cl)ccc1CN1CC2(CCC(=O)N2)C1.

What is the InChIKey of (3S)-1-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]piperidine-3-carboxylic acid?

The InChIKey is SQNNFBINUSKBNQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C38H37Cl2N7O4S/c1-51-36-22(17-47-20-38(21-47)14-12-30(48)45-38)10-11-27(43-36)26-8-2-6-24(32(26)39)25-7-3-9-28(33(25)40)42-35-34-29(13-15-41-35)52-31(44-34)19-46-16-4-5-23(18-46)37(49)50/h2-3,6-11,13,15,23H,4-5,12,14,16-21H2,1H3,(H,41,42)(H,45,48)(H,49,50)/t23-/m0/s1.

What are the key properties of (3S)-1-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]piperidine-3-carboxylic acid?

(3S)-1-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]piperidine-3-carboxylic acid has a molecular weight of 758.73 g/mol, XLogP of 7.24, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 146339697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).