[3-methyl-4-(5-pyrimidin-4-ylthiophen-2-yl)sulfonylpiperazin-1-yl]-phenylmethanone

C20H20N4O3S2 — CID 59007127

IUPAC[3-methyl-4-(5-pyrimidin-4-ylthiophen-2-yl)sulfonylpiperazin-1-yl]-phenylmethanone
SMILESCC1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1ccc(-c2ccncn2)s1
InChIInChI=1S/C20H20N4O3S2/c1-15-13-23(20(25)16-5-3-2-4-6-16)11-12-24(15)29(26,27)19-8-7-18(28-19)17-9-10-21-14-22-17/h2-10,14-15H,11-13H2,1H3
InChIKeyCHAAPFNABYKGRY-UHFFFAOYSA-N
MW428.54 g/mol
LogP2.74
Rot. Bonds4

About [3-methyl-4-(5-pyrimidin-4-ylthiophen-2-yl)sulfonylpiperazin-1-yl]-phenylmethanone

[3-methyl-4-(5-pyrimidin-4-ylthiophen-2-yl)sulfonylpiperazin-1-yl]-phenylmethanone (PubChem CID 59007127) has the molecular formula C20H20N4O3S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is [3-methyl-4-(5-pyrimidin-4-ylthiophen-2-yl)sulfonylpiperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-methyl-4-(5-pyrimidin-4-ylthiophen-2-yl)sulfonylpiperazin-1-yl]-phenylmethanone
PubChem CID59007127
Molecular FormulaC20H20N4O3S2
Molecular Weight428.54 g/mol
Exact Mass428.10
IUPAC Name[3-methyl-4-(5-pyrimidin-4-ylthiophen-2-yl)sulfonylpiperazin-1-yl]-phenylmethanone
SMILESCC1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1ccc(-c2ccncn2)s1
InChIInChI=1S/C20H20N4O3S2/c1-15-13-23(20(25)16-5-3-2-4-6-16)11-12-24(15)29(26,27)19-8-7-18(28-19)17-9-10-21-14-22-17/h2-10,14-15H,11-13H2,1H3
InChIKeyCHAAPFNABYKGRY-UHFFFAOYSA-N
XLogP2.74
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-methyl-4-(5-pyrimidin-4-ylthiophen-2-yl)sulfonylpiperazin-1-yl]-phenylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(5-pyrimidin-4-ylthiophen-2-yl)sulfonylpiperazin-1-yl]-phenylmethanone?
The IUPAC name of [3-methyl-4-(5-pyrimidin-4-ylthiophen-2-yl)sulfonylpiperazin-1-yl]-phenylmethanone (CID 59007127) is [3-methyl-4-(5-pyrimidin-4-ylthiophen-2-yl)sulfonylpiperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [3-methyl-4-(5-pyrimidin-4-ylthiophen-2-yl)sulfonylpiperazin-1-yl]-phenylmethanone?
The canonical SMILES for [3-methyl-4-(5-pyrimidin-4-ylthiophen-2-yl)sulfonylpiperazin-1-yl]-phenylmethanone is CC1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1ccc(-c2ccncn2)s1.
What is the InChIKey of [3-methyl-4-(5-pyrimidin-4-ylthiophen-2-yl)sulfonylpiperazin-1-yl]-phenylmethanone?
The InChIKey is CHAAPFNABYKGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S2/c1-15-13-23(20(25)16-5-3-2-4-6-16)11-12-24(15)29(26,27)19-8-7-18(28-19)17-9-10-21-14-22-17/h2-10,14-15H,11-13H2,1H3.
What are the key properties of [3-methyl-4-(5-pyrimidin-4-ylthiophen-2-yl)sulfonylpiperazin-1-yl]-phenylmethanone?
[3-methyl-4-(5-pyrimidin-4-ylthiophen-2-yl)sulfonylpiperazin-1-yl]-phenylmethanone has a molecular weight of 428.54 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(5-pyrimidin-4-ylthiophen-2-yl)sulfonylpiperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 59007127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).