2-[[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]methylamino]acetic acid

C34H31Cl2N7O4S — CID 146339433

About 2-[[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]methylamino]acetic acid

2-[[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]methylamino]acetic acid (PubChem CID 146339433) has the molecular formula C34H31Cl2N7O4S and a molecular weight of 704.64 g/mol. Its IUPAC name is 2-[[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]methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[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]methylamino]acetic acid
• PubChem CID: 146339433
• Molecular Formula: C34H31Cl2N7O4S
• Molecular Weight: 704.64 g/mol
• Exact Mass: 703.15
• IUPAC Name: 2-[[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]methylamino]acetic acid
• SMILES: COc1nc(-c2cccc(-c3cccc(Nc4nccc5sc(CNCC(=O)O)nc45)c3Cl)c2Cl)ccc1CN1CC2(CCC(=O)N2)C1
• InChI: InChI=1S/C34H31Cl2N7O4S/c1-47-33-19(16-43-17-34(18-43)12-10-26(44)42-34)8-9-23(40-33)22-6-2-4-20(29(22)35)21-5-3-7-24(30(21)36)39-32-31-25(11-13-38-32)48-27(41-31)14-37-15-28(45)46/h2-9,11,13,37H,10,12,14-18H2,1H3,(H,38,39)(H,42,44)(H,45,46)
• InChIKey: XYJIUUNSWMAHCT-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 141.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.64
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[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]methylamino]acetic acid?

The IUPAC name of 2-[[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]methylamino]acetic acid (CID 146339433) is 2-[[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]methylamino]acetic acid.

What is the SMILES notation for 2-[[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]methylamino]acetic acid?

The canonical SMILES for 2-[[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]methylamino]acetic acid is COc1nc(-c2cccc(-c3cccc(Nc4nccc5sc(CNCC(=O)O)nc45)c3Cl)c2Cl)ccc1CN1CC2(CCC(=O)N2)C1.

What is the InChIKey of 2-[[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]methylamino]acetic acid?

The InChIKey is XYJIUUNSWMAHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31Cl2N7O4S/c1-47-33-19(16-43-17-34(18-43)12-10-26(44)42-34)8-9-23(40-33)22-6-2-4-20(29(22)35)21-5-3-7-24(30(21)36)39-32-31-25(11-13-38-32)48-27(41-31)14-37-15-28(45)46/h2-9,11,13,37H,10,12,14-18H2,1H3,(H,38,39)(H,42,44)(H,45,46).

What are the key properties of 2-[[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]methylamino]acetic acid?

2-[[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]methylamino]acetic acid has a molecular weight of 704.64 g/mol, XLogP of 6.12, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[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]methylamino]acetic acid is sourced from PubChem (CID 146339433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).