[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone

C20H24N2O3S2 — CID 31475610

IUPAC[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone
SMILESCc1ccc(-c2ccsc2C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1
InChIInChI=1S/C20H24N2O3S2/c1-15-2-4-16(5-3-15)18-6-12-26-19(18)20(23)22-10-8-21(9-11-22)17-7-13-27(24,25)14-17/h2-6,12,17H,7-11,13-14H2,1H3/t17-/m0/s1
InChIKeyPTNLXCOMUHTBPW-KRWDZBQOSA-N
MW404.56 g/mol
LogP2.67
Rot. Bonds3

About [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone

[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone (PubChem CID 31475610) has the molecular formula C20H24N2O3S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone.

Molecular Properties

Compound Name[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone
PubChem CID31475610
Molecular FormulaC20H24N2O3S2
Molecular Weight404.56 g/mol
Exact Mass404.12
IUPAC Name[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone
SMILESCc1ccc(-c2ccsc2C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1
InChIInChI=1S/C20H24N2O3S2/c1-15-2-4-16(5-3-15)18-6-12-26-19(18)20(23)22-10-8-21(9-11-22)17-7-13-27(24,25)14-17/h2-6,12,17H,7-11,13-14H2,1H3/t17-/m0/s1
InChIKeyPTNLXCOMUHTBPW-KRWDZBQOSA-N
XLogP2.67
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone with MolForge

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

Launch Full Analysis

Related Compounds

[1-[3-(4-methylphenyl)thiophene-2-carbonyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 51255293
[4-(4-hydroxyphenyl)piperazin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone
CID 112800363
[3-(4-methylphenyl)thiophen-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 134044933
4-[(3S)-1,1-dioxothiolan-3-yl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 8600244
N-cyclohexyl-N-methyl-4-[3-(4-methylphenyl)thiophene-2-carbonyl]piperazine-1-sulfonamide
CID 55599951
(2,5-dimethylpyrazol-3-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
CID 56797413
(2,5-dimethylpyrazol-3-yl)-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone
CID 95578555
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 55384994
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 56827963
1,4-diazepan-1-yl-[3-(4-methylphenyl)thiophen-2-yl]methanone;hydrochloride
CID 119414236
[3-(aminomethyl)pyrrolidin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone;hydrochloride
CID 119483382
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(furan-3-yl)methanone
CID 47126271

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone?
The IUPAC name of [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone (CID 31475610) is [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone.
What is the SMILES notation for [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone?
The canonical SMILES for [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone is Cc1ccc(-c2ccsc2C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1.
What is the InChIKey of [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone?
The InChIKey is PTNLXCOMUHTBPW-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H24N2O3S2/c1-15-2-4-16(5-3-15)18-6-12-26-19(18)20(23)22-10-8-21(9-11-22)17-7-13-27(24,25)14-17/h2-6,12,17H,7-11,13-14H2,1H3/t17-/m0/s1.
What are the key properties of [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone?
[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone has a molecular weight of 404.56 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone is sourced from PubChem (CID 31475610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).