1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-pyrrol-1-yl-1,3-thiazol-4-yl)ethanone

C17H22N4O3S2 — CID 52996239

IUPAC1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-pyrrol-1-yl-1,3-thiazol-4-yl)ethanone
SMILESO=C(Cc1csc(-n2cccc2)n1)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C17H22N4O3S2/c22-16(11-14-12-25-17(18-14)21-4-1-2-5-21)20-8-6-19(7-9-20)15-3-10-26(23,24)13-15/h1-2,4-5,12,15H,3,6-11,13H2
InChIKeyQLTIVYAHVDPGKX-UHFFFAOYSA-N
MW394.52 g/mol
LogP0.81
Rot. Bonds4

About 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-pyrrol-1-yl-1,3-thiazol-4-yl)ethanone

1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-pyrrol-1-yl-1,3-thiazol-4-yl)ethanone (PubChem CID 52996239) has the molecular formula C17H22N4O3S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-pyrrol-1-yl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-pyrrol-1-yl-1,3-thiazol-4-yl)ethanone
PubChem CID52996239
Molecular FormulaC17H22N4O3S2
Molecular Weight394.52 g/mol
Exact Mass394.11
IUPAC Name1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-pyrrol-1-yl-1,3-thiazol-4-yl)ethanone
SMILESO=C(Cc1csc(-n2cccc2)n1)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C17H22N4O3S2/c22-16(11-14-12-25-17(18-14)21-4-1-2-5-21)20-8-6-19(7-9-20)15-3-10-26(23,24)13-15/h1-2,4-5,12,15H,3,6-11,13H2
InChIKeyQLTIVYAHVDPGKX-UHFFFAOYSA-N
XLogP0.81
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-pyrrol-1-yl-1,3-thiazol-4-yl)acetamide
CID 96564072
ethyl 4-[2-(2-pyrrol-1-yl-1,3-thiazol-4-yl)acetyl]piperazine-1-carboxylate
CID 71946830
2-(2,6-dichlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 84855092
2-(4-butylphenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 60594601
2-benzylsulfanyl-1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone
CID 8620858
1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 95579695
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-(4-cyclopentylpiperazin-1-yl)ethanone
CID 134020651
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone
CID 96558318
1-[4-[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 95590157
1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 131934429
N-[1-[(3S)-1,1-dioxothiolan-3-yl]piperidin-4-yl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
CID 129357027
4-(1,1-dioxothiolan-3-yl)-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 113108379

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-pyrrol-1-yl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-pyrrol-1-yl-1,3-thiazol-4-yl)ethanone (CID 52996239) is 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-pyrrol-1-yl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-pyrrol-1-yl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-pyrrol-1-yl-1,3-thiazol-4-yl)ethanone is O=C(Cc1csc(-n2cccc2)n1)N1CCN(C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-pyrrol-1-yl-1,3-thiazol-4-yl)ethanone?
The InChIKey is QLTIVYAHVDPGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S2/c22-16(11-14-12-25-17(18-14)21-4-1-2-5-21)20-8-6-19(7-9-20)15-3-10-26(23,24)13-15/h1-2,4-5,12,15H,3,6-11,13H2.
What are the key properties of 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-pyrrol-1-yl-1,3-thiazol-4-yl)ethanone?
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-pyrrol-1-yl-1,3-thiazol-4-yl)ethanone has a molecular weight of 394.52 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-pyrrol-1-yl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 52996239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).