5-chloro-N-[2-[[3-[2-[2-hydroxy-1-(2-pyrrolidin-1-ylethyl)piperidin-3-yl]ethyl]phenyl]methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide

C33H39ClN4O3S — CID 143585305

About 5-chloro-N-[2-[[3-[2-[2-hydroxy-1-(2-pyrrolidin-1-ylethyl)piperidin-3-yl]ethyl]phenyl]methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide

5-chloro-N-[2-[[3-[2-[2-hydroxy-1-(2-pyrrolidin-1-ylethyl)piperidin-3-yl]ethyl]phenyl]methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide (PubChem CID 143585305) has the molecular formula C33H39ClN4O3S and a molecular weight of 607.22 g/mol. Its IUPAC name is 5-chloro-N-[2-[[3-[2-[2-hydroxy-1-(2-pyrrolidin-1-ylethyl)piperidin-3-yl]ethyl]phenyl]methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[2-[[3-[2-[2-hydroxy-1-(2-pyrrolidin-1-ylethyl)piperidin-3-yl]ethyl]phenyl]methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide
• PubChem CID: 143585305
• Molecular Formula: C33H39ClN4O3S
• Molecular Weight: 607.22 g/mol
• Exact Mass: 606.24
• IUPAC Name: 5-chloro-N-[2-[[3-[2-[2-hydroxy-1-(2-pyrrolidin-1-ylethyl)piperidin-3-yl]ethyl]phenyl]methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide
• SMILES: O=C(Nc1cccc2c1C(=O)N(Cc1cccc(CCC3CCCN(CCN4CCCC4)C3O)c1)C2)c1ccc(Cl)s1
• InChI: InChI=1S/C33H39ClN4O3S/c34-29-14-13-28(42-29)31(39)35-27-10-4-8-26-22-38(33(41)30(26)27)21-24-7-3-6-23(20-24)11-12-25-9-5-17-37(32(25)40)19-18-36-15-1-2-16-36/h3-4,6-8,10,13-14,20,25,32,40H,1-2,5,9,11-12,15-19,21-22H2,(H,35,39)
• InChIKey: QCXAFRXJTDQDAY-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 76.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.22
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[[3-[2-[2-hydroxy-1-(2-pyrrolidin-1-ylethyl)piperidin-3-yl]ethyl]phenyl]methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide?

The IUPAC name of 5-chloro-N-[2-[[3-[2-[2-hydroxy-1-(2-pyrrolidin-1-ylethyl)piperidin-3-yl]ethyl]phenyl]methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide (CID 143585305) is 5-chloro-N-[2-[[3-[2-[2-hydroxy-1-(2-pyrrolidin-1-ylethyl)piperidin-3-yl]ethyl]phenyl]methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[2-[[3-[2-[2-hydroxy-1-(2-pyrrolidin-1-ylethyl)piperidin-3-yl]ethyl]phenyl]methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[2-[[3-[2-[2-hydroxy-1-(2-pyrrolidin-1-ylethyl)piperidin-3-yl]ethyl]phenyl]methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide is O=C(Nc1cccc2c1C(=O)N(Cc1cccc(CCC3CCCN(CCN4CCCC4)C3O)c1)C2)c1ccc(Cl)s1.

What is the InChIKey of 5-chloro-N-[2-[[3-[2-[2-hydroxy-1-(2-pyrrolidin-1-ylethyl)piperidin-3-yl]ethyl]phenyl]methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide?

The InChIKey is QCXAFRXJTDQDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39ClN4O3S/c34-29-14-13-28(42-29)31(39)35-27-10-4-8-26-22-38(33(41)30(26)27)21-24-7-3-6-23(20-24)11-12-25-9-5-17-37(32(25)40)19-18-36-15-1-2-16-36/h3-4,6-8,10,13-14,20,25,32,40H,1-2,5,9,11-12,15-19,21-22H2,(H,35,39).

What are the key properties of 5-chloro-N-[2-[[3-[2-[2-hydroxy-1-(2-pyrrolidin-1-ylethyl)piperidin-3-yl]ethyl]phenyl]methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide?

5-chloro-N-[2-[[3-[2-[2-hydroxy-1-(2-pyrrolidin-1-ylethyl)piperidin-3-yl]ethyl]phenyl]methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide has a molecular weight of 607.22 g/mol, XLogP of 5.87, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[2-[[3-[2-[2-hydroxy-1-(2-pyrrolidin-1-ylethyl)piperidin-3-yl]ethyl]phenyl]methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 143585305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).