1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1,3-thiazol-2-yl]propan-2-one

C26H35N3O4S2 — CID 58541150

IUPAC1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1,3-thiazol-2-yl]propan-2-one
SMILESCc1ccc(CC(=O)Cc2nc(CCN3CCN(S(C)(=O)=O)CC3)cs2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C26H35N3O4S2/c1-19-7-8-21(24(15-19)26(31)20-5-3-4-6-20)16-23(30)17-25-27-22(18-34-25)9-10-28-11-13-29(14-12-28)35(2,32)33/h7-8,15,18,20H,3-6,9-14,16-17H2,1-2H3
InChIKeyKCIWVGCJWYSCRN-UHFFFAOYSA-N
MW517.72 g/mol
LogP3.30
Rot. Bonds10

About 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1,3-thiazol-2-yl]propan-2-one

1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1,3-thiazol-2-yl]propan-2-one (PubChem CID 58541150) has the molecular formula C26H35N3O4S2 and a molecular weight of 517.72 g/mol. Its IUPAC name is 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1,3-thiazol-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1,3-thiazol-2-yl]propan-2-one
PubChem CID58541150
Molecular FormulaC26H35N3O4S2
Molecular Weight517.72 g/mol
Exact Mass517.21
IUPAC Name1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1,3-thiazol-2-yl]propan-2-one
SMILESCc1ccc(CC(=O)Cc2nc(CCN3CCN(S(C)(=O)=O)CC3)cs2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C26H35N3O4S2/c1-19-7-8-21(24(15-19)26(31)20-5-3-4-6-20)16-23(30)17-25-27-22(18-34-25)9-10-28-11-13-29(14-12-28)35(2,32)33/h7-8,15,18,20H,3-6,9-14,16-17H2,1-2H3
InChIKeyKCIWVGCJWYSCRN-UHFFFAOYSA-N
XLogP3.30
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.72
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1,3-thiazol-2-yl]propan-2-one?
The IUPAC name of 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1,3-thiazol-2-yl]propan-2-one (CID 58541150) is 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1,3-thiazol-2-yl]propan-2-one.
What is the SMILES notation for 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1,3-thiazol-2-yl]propan-2-one?
The canonical SMILES for 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1,3-thiazol-2-yl]propan-2-one is Cc1ccc(CC(=O)Cc2nc(CCN3CCN(S(C)(=O)=O)CC3)cs2)c(C(=O)C2CCCC2)c1.
What is the InChIKey of 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1,3-thiazol-2-yl]propan-2-one?
The InChIKey is KCIWVGCJWYSCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4S2/c1-19-7-8-21(24(15-19)26(31)20-5-3-4-6-20)16-23(30)17-25-27-22(18-34-25)9-10-28-11-13-29(14-12-28)35(2,32)33/h7-8,15,18,20H,3-6,9-14,16-17H2,1-2H3.
What are the key properties of 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1,3-thiazol-2-yl]propan-2-one?
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1,3-thiazol-2-yl]propan-2-one has a molecular weight of 517.72 g/mol, XLogP of 3.30, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1,3-thiazol-2-yl]propan-2-one is sourced from PubChem (CID 58541150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).