4-(5-chlorothiophen-2-yl)-4-oxo-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]butanamide

C24H24ClN5O3S — CID 55933437

About 4-(5-chlorothiophen-2-yl)-4-oxo-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]butanamide

4-(5-chlorothiophen-2-yl)-4-oxo-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]butanamide (PubChem CID 55933437) has the molecular formula C24H24ClN5O3S and a molecular weight of 498.01 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)-4-oxo-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]butanamide.

Molecular Properties

• Compound Name: 4-(5-chlorothiophen-2-yl)-4-oxo-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]butanamide
• PubChem CID: 55933437
• Molecular Formula: C24H24ClN5O3S
• Molecular Weight: 498.01 g/mol
• Exact Mass: 497.13
• IUPAC Name: 4-(5-chlorothiophen-2-yl)-4-oxo-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]butanamide
• SMILES: O=C(CCC(=O)c1ccc(Cl)s1)Nc1ccc(CC(=O)N2CCN(c3ncccn3)CC2)cc1
• InChI: InChI=1S/C24H24ClN5O3S/c25-21-8-7-20(34-21)19(31)6-9-22(32)28-18-4-2-17(3-5-18)16-23(33)29-12-14-30(15-13-29)24-26-10-1-11-27-24/h1-5,7-8,10-11H,6,9,12-16H2,(H,28,32)
• InChIKey: NTVBYUKXWSGJKV-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.01
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophen-2-yl)-4-oxo-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]butanamide?

The IUPAC name of 4-(5-chlorothiophen-2-yl)-4-oxo-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]butanamide (CID 55933437) is 4-(5-chlorothiophen-2-yl)-4-oxo-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]butanamide.

What is the SMILES notation for 4-(5-chlorothiophen-2-yl)-4-oxo-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]butanamide?

The canonical SMILES for 4-(5-chlorothiophen-2-yl)-4-oxo-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]butanamide is O=C(CCC(=O)c1ccc(Cl)s1)Nc1ccc(CC(=O)N2CCN(c3ncccn3)CC2)cc1.

What is the InChIKey of 4-(5-chlorothiophen-2-yl)-4-oxo-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]butanamide?

The InChIKey is NTVBYUKXWSGJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O3S/c25-21-8-7-20(34-21)19(31)6-9-22(32)28-18-4-2-17(3-5-18)16-23(33)29-12-14-30(15-13-29)24-26-10-1-11-27-24/h1-5,7-8,10-11H,6,9,12-16H2,(H,28,32).

What are the key properties of 4-(5-chlorothiophen-2-yl)-4-oxo-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]butanamide?

4-(5-chlorothiophen-2-yl)-4-oxo-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]butanamide has a molecular weight of 498.01 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-chlorothiophen-2-yl)-4-oxo-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]butanamide is sourced from PubChem (CID 55933437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).