5-chloro-N-[3-hydroxy-2-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]isoindol-4-yl]thiophene-2-carboxamide

C24H22ClN5O3S — CID 91142840

About 5-chloro-N-[3-hydroxy-2-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]isoindol-4-yl]thiophene-2-carboxamide

5-chloro-N-[3-hydroxy-2-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]isoindol-4-yl]thiophene-2-carboxamide (PubChem CID 91142840) has the molecular formula C24H22ClN5O3S and a molecular weight of 495.99 g/mol. Its IUPAC name is 5-chloro-N-[3-hydroxy-2-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]isoindol-4-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[3-hydroxy-2-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]isoindol-4-yl]thiophene-2-carboxamide
• PubChem CID: 91142840
• Molecular Formula: C24H22ClN5O3S
• Molecular Weight: 495.99 g/mol
• Exact Mass: 495.11
• IUPAC Name: 5-chloro-N-[3-hydroxy-2-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]isoindol-4-yl]thiophene-2-carboxamide
• SMILES: O=C(Nc1cccc2cn(CC(=O)N3CCN(c4ccncc4)CC3)c(O)c12)c1ccc(Cl)s1
• InChI: InChI=1S/C24H22ClN5O3S/c25-20-5-4-19(34-20)23(32)27-18-3-1-2-16-14-30(24(33)22(16)18)15-21(31)29-12-10-28(11-13-29)17-6-8-26-9-7-17/h1-9,14,33H,10-13,15H2,(H,27,32)
• InChIKey: CBBSPXNXPYSHLU-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 90.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.99
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-hydroxy-2-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]isoindol-4-yl]thiophene-2-carboxamide?

The IUPAC name of 5-chloro-N-[3-hydroxy-2-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]isoindol-4-yl]thiophene-2-carboxamide (CID 91142840) is 5-chloro-N-[3-hydroxy-2-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]isoindol-4-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[3-hydroxy-2-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]isoindol-4-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[3-hydroxy-2-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]isoindol-4-yl]thiophene-2-carboxamide is O=C(Nc1cccc2cn(CC(=O)N3CCN(c4ccncc4)CC3)c(O)c12)c1ccc(Cl)s1.

What is the InChIKey of 5-chloro-N-[3-hydroxy-2-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]isoindol-4-yl]thiophene-2-carboxamide?

The InChIKey is CBBSPXNXPYSHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O3S/c25-20-5-4-19(34-20)23(32)27-18-3-1-2-16-14-30(24(33)22(16)18)15-21(31)29-12-10-28(11-13-29)17-6-8-26-9-7-17/h1-9,14,33H,10-13,15H2,(H,27,32).

What are the key properties of 5-chloro-N-[3-hydroxy-2-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]isoindol-4-yl]thiophene-2-carboxamide?

5-chloro-N-[3-hydroxy-2-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]isoindol-4-yl]thiophene-2-carboxamide has a molecular weight of 495.99 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[3-hydroxy-2-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]isoindol-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 91142840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).