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

C24H24ClN5O3S — CID 55933437

IUPAC4-(5-chlorothiophen-2-yl)-4-oxo-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]butanamide
SMILESO=C(CCC(=O)c1ccc(Cl)s1)Nc1ccc(CC(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=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)
InChIKeyNTVBYUKXWSGJKV-UHFFFAOYSA-N
MW498.01 g/mol
LogP3.68
Rot. Bonds8

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 Name4-(5-chlorothiophen-2-yl)-4-oxo-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]butanamide
PubChem CID55933437
Molecular FormulaC24H24ClN5O3S
Molecular Weight498.01 g/mol
Exact Mass497.13
IUPAC Name4-(5-chlorothiophen-2-yl)-4-oxo-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]butanamide
SMILESO=C(CCC(=O)c1ccc(Cl)s1)Nc1ccc(CC(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=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)
InChIKeyNTVBYUKXWSGJKV-UHFFFAOYSA-N
XLogP3.68
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.01
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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).