4-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide

C16H22ClN3O3S — CID 113107862

IUPAC4-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H22ClN3O3S/c17-14-3-1-13(2-4-14)11-19-6-8-20(9-7-19)16(21)18-15-5-10-24(22,23)12-15/h1-4,15H,5-12H2,(H,18,21)
InChIKeyBRRCHSTYUPSFFQ-UHFFFAOYSA-N
MW371.89 g/mol
LogP1.35
Rot. Bonds3

About 4-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide

4-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide (PubChem CID 113107862) has the molecular formula C16H22ClN3O3S and a molecular weight of 371.89 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
PubChem CID113107862
Molecular FormulaC16H22ClN3O3S
Molecular Weight371.89 g/mol
Exact Mass371.11
IUPAC Name4-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H22ClN3O3S/c17-14-3-1-13(2-4-14)11-19-6-8-20(9-7-19)16(21)18-15-5-10-24(22,23)12-15/h1-4,15H,5-12H2,(H,18,21)
InChIKeyBRRCHSTYUPSFFQ-UHFFFAOYSA-N
XLogP1.35
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.89
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(4-chlorophenyl)ethyl]-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 113109681
N-(1,1-dioxothiolan-3-yl)-4-(3-phenylpropyl)piperazine-1-carboxamide
CID 113109683
4-(3-chloro-4-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 113109711
2-(4-benzylpiperazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 30726667
N-[(3S)-1,1-dioxothiolan-3-yl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboxamide
CID 94017304
N-(1,1-dioxothiolan-3-yl)-4-(2-morpholin-4-ylethyl)piperazine-1-carboxamide
CID 113105920
N-[(3S)-1,1-dioxothiolan-3-yl]-4-phenylpiperazine-1-carboxamide
CID 94017270
N-[(3S)-1,1-dioxothiolan-3-yl]azepane-1-carboxamide
CID 2424807
N-(1,1-dioxothiolan-3-yl)-4-(3-methylbutyl)piperazine-1-carboxamide
CID 51083433
N-[4-(morpholin-4-ylmethyl)phenyl]-1,1-dioxothiolan-3-amine
CID 63162966
N-(1,1-dioxothiolan-3-yl)-4-(furan-2-carbonyl)piperazine-1-carboxamide
CID 110706168
3-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 109021800

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide (CID 113107862) is 4-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide is O=C(NC1CCS(=O)(=O)C1)N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide?
The InChIKey is BRRCHSTYUPSFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O3S/c17-14-3-1-13(2-4-14)11-19-6-8-20(9-7-19)16(21)18-15-5-10-24(22,23)12-15/h1-4,15H,5-12H2,(H,18,21).
What are the key properties of 4-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide?
4-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide has a molecular weight of 371.89 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide is sourced from PubChem (CID 113107862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).