4-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]piperazin-2-one

C35H34Cl2N8O3S — CID 162476778

About 4-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]piperazin-2-one

4-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]piperazin-2-one (PubChem CID 162476778) has the molecular formula C35H34Cl2N8O3S and a molecular weight of 717.68 g/mol. Its IUPAC name is 4-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]piperazin-2-one.

Molecular Properties

• Compound Name: 4-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]piperazin-2-one
• PubChem CID: 162476778
• Molecular Formula: C35H34Cl2N8O3S
• Molecular Weight: 717.68 g/mol
• Exact Mass: 716.19
• IUPAC Name: 4-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]piperazin-2-one
• SMILES: COc1nc(-c2cccc(-c3cccc(Nc4nccc5sc(CN6CCNC(=O)C6)nc45)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C35H34Cl2N8O3S/c1-48-35-20(16-38-17-21-9-11-28(46)41-21)8-10-25(43-35)24-6-2-4-22(31(24)36)23-5-3-7-26(32(23)37)42-34-33-27(12-13-40-34)49-30(44-33)19-45-15-14-39-29(47)18-45/h2-8,10,12-13,21,38H,9,11,14-19H2,1H3,(H,39,47)(H,40,42)(H,41,46)/t21-/m0/s1
• InChIKey: XCEMAUBHAILLFS-NRFANRHFSA-N
• XLogP: 5.78
• TPSA: 133.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.68
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]piperazin-2-one?

The IUPAC name of 4-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]piperazin-2-one (CID 162476778) is 4-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]piperazin-2-one.

What is the SMILES notation for 4-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]piperazin-2-one?

The canonical SMILES for 4-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]piperazin-2-one is COc1nc(-c2cccc(-c3cccc(Nc4nccc5sc(CN6CCNC(=O)C6)nc45)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of 4-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]piperazin-2-one?

The InChIKey is XCEMAUBHAILLFS-NRFANRHFSA-N. The full InChI is InChI=1S/C35H34Cl2N8O3S/c1-48-35-20(16-38-17-21-9-11-28(46)41-21)8-10-25(43-35)24-6-2-4-22(31(24)36)23-5-3-7-26(32(23)37)42-34-33-27(12-13-40-34)49-30(44-33)19-45-15-14-39-29(47)18-45/h2-8,10,12-13,21,38H,9,11,14-19H2,1H3,(H,39,47)(H,40,42)(H,41,46)/t21-/m0/s1.

What are the key properties of 4-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]piperazin-2-one?

4-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]piperazin-2-one has a molecular weight of 717.68 g/mol, XLogP of 5.78, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]piperazin-2-one is sourced from PubChem (CID 162476778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).