3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[3-hydroxy-2-oxo-1-[2-oxo-2-(1,2-thiazol-4-yl)ethyl]-4-pyridinyl]pyrazole-1-carbonyl]benzamide

C26H19ClN6O5S2 — CID 137177594

About 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[3-hydroxy-2-oxo-1-[2-oxo-2-(1,2-thiazol-4-yl)ethyl]-4-pyridinyl]pyrazole-1-carbonyl]benzamide

3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[3-hydroxy-2-oxo-1-[2-oxo-2-(1,2-thiazol-4-yl)ethyl]-4-pyridinyl]pyrazole-1-carbonyl]benzamide (PubChem CID 137177594) has the molecular formula C26H19ClN6O5S2 and a molecular weight of 595.06 g/mol. Its IUPAC name is 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[3-hydroxy-2-oxo-1-[2-oxo-2-(1,2-thiazol-4-yl)ethyl]-4-pyridinyl]pyrazole-1-carbonyl]benzamide.

Molecular Properties

• Compound Name: 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[3-hydroxy-2-oxo-1-[2-oxo-2-(1,2-thiazol-4-yl)ethyl]-4-pyridinyl]pyrazole-1-carbonyl]benzamide
• PubChem CID: 137177594
• Molecular Formula: C26H19ClN6O5S2
• Molecular Weight: 595.06 g/mol
• Exact Mass: 594.05
• IUPAC Name: 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[3-hydroxy-2-oxo-1-[2-oxo-2-(1,2-thiazol-4-yl)ethyl]-4-pyridinyl]pyrazole-1-carbonyl]benzamide
• SMILES: NC(=O)c1cccc(C(=O)n2nc(-c3ccn(CC(=O)c4cnsc4)c(=O)c3O)cc2NCc2ccc(Cl)s2)c1
• InChI: InChI=1S/C26H19ClN6O5S2/c27-21-5-4-17(40-21)11-29-22-9-19(31-33(22)25(37)15-3-1-2-14(8-15)24(28)36)18-6-7-32(26(38)23(18)35)12-20(34)16-10-30-39-13-16/h1-10,13,29,35H,11-12H2,(H2,28,36)
• InChIKey: XYJHIRIDPCTLHC-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 162.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.06
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[3-hydroxy-2-oxo-1-[2-oxo-2-(1,2-thiazol-4-yl)ethyl]-4-pyridinyl]pyrazole-1-carbonyl]benzamide?

The IUPAC name of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[3-hydroxy-2-oxo-1-[2-oxo-2-(1,2-thiazol-4-yl)ethyl]-4-pyridinyl]pyrazole-1-carbonyl]benzamide (CID 137177594) is 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[3-hydroxy-2-oxo-1-[2-oxo-2-(1,2-thiazol-4-yl)ethyl]-4-pyridinyl]pyrazole-1-carbonyl]benzamide.

What is the SMILES notation for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[3-hydroxy-2-oxo-1-[2-oxo-2-(1,2-thiazol-4-yl)ethyl]-4-pyridinyl]pyrazole-1-carbonyl]benzamide?

The canonical SMILES for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[3-hydroxy-2-oxo-1-[2-oxo-2-(1,2-thiazol-4-yl)ethyl]-4-pyridinyl]pyrazole-1-carbonyl]benzamide is NC(=O)c1cccc(C(=O)n2nc(-c3ccn(CC(=O)c4cnsc4)c(=O)c3O)cc2NCc2ccc(Cl)s2)c1.

What is the InChIKey of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[3-hydroxy-2-oxo-1-[2-oxo-2-(1,2-thiazol-4-yl)ethyl]-4-pyridinyl]pyrazole-1-carbonyl]benzamide?

The InChIKey is XYJHIRIDPCTLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN6O5S2/c27-21-5-4-17(40-21)11-29-22-9-19(31-33(22)25(37)15-3-1-2-14(8-15)24(28)36)18-6-7-32(26(38)23(18)35)12-20(34)16-10-30-39-13-16/h1-10,13,29,35H,11-12H2,(H2,28,36).

What are the key properties of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[3-hydroxy-2-oxo-1-[2-oxo-2-(1,2-thiazol-4-yl)ethyl]-4-pyridinyl]pyrazole-1-carbonyl]benzamide?

3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[3-hydroxy-2-oxo-1-[2-oxo-2-(1,2-thiazol-4-yl)ethyl]-4-pyridinyl]pyrazole-1-carbonyl]benzamide has a molecular weight of 595.06 g/mol, XLogP of 3.87, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[3-hydroxy-2-oxo-1-[2-oxo-2-(1,2-thiazol-4-yl)ethyl]-4-pyridinyl]pyrazole-1-carbonyl]benzamide is sourced from PubChem (CID 137177594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).