N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-phenylpiperazine-1-carboxamide

C16H23N3O3S — CID 94021405

IUPACN-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-phenylpiperazine-1-carboxamide
SMILESO=C(NC[C@@H]1CCS(=O)(=O)C1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C16H23N3O3S/c20-16(17-12-14-6-11-23(21,22)13-14)19-9-7-18(8-10-19)15-4-2-1-3-5-15/h1-5,14H,6-13H2,(H,17,20)/t14-/m0/s1
InChIKeySIMTVYVRVYECMS-AWEZNQCLSA-N
MW337.44 g/mol
LogP0.95
Rot. Bonds3

About N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-phenylpiperazine-1-carboxamide

N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-phenylpiperazine-1-carboxamide (PubChem CID 94021405) has the molecular formula C16H23N3O3S and a molecular weight of 337.44 g/mol. Its IUPAC name is N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-phenylpiperazine-1-carboxamide
PubChem CID94021405
Molecular FormulaC16H23N3O3S
Molecular Weight337.44 g/mol
Exact Mass337.15
IUPAC NameN-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-phenylpiperazine-1-carboxamide
SMILESO=C(NC[C@@H]1CCS(=O)(=O)C1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C16H23N3O3S/c20-16(17-12-14-6-11-23(21,22)13-14)19-9-7-18(8-10-19)15-4-2-1-3-5-15/h1-5,14H,6-13H2,(H,17,20)/t14-/m0/s1
InChIKeySIMTVYVRVYECMS-AWEZNQCLSA-N
XLogP0.95
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-phenylpiperazine-1-carboxamide
CID 94021406
N-[(3S)-1,1-dioxothiolan-3-yl]-4-phenylpiperazine-1-carboxamide
CID 94017270
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 94021427
4-(1,3-benzoxazol-2-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]-1,4-diazepane-1-carboxamide
CID 162631918
4-(4-acetylphenyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]piperazine-1-carboxamide
CID 55809651
N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-4-pyridin-3-ylpiperazine-1-carboxamide
CID 125444699
N-[[(3R)-1-cyclopentyl-5-oxopyrrolidin-3-yl]methyl]-4-phenylpiperazine-1-carboxamide
CID 126449902
N-[(1,1-dioxothiolan-3-yl)methyl]-2-phenylsulfanylacetamide
CID 47156935
N-[(1,1-dioxothiolan-3-yl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111184817
4-phenyl-N-propylpiperazine-1-carboxamide
CID 4597533
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 94006282
N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]propanamide
CID 110961147

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-phenylpiperazine-1-carboxamide?
The IUPAC name of N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-phenylpiperazine-1-carboxamide (CID 94021405) is N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-phenylpiperazine-1-carboxamide.
What is the SMILES notation for N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-phenylpiperazine-1-carboxamide?
The canonical SMILES for N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-phenylpiperazine-1-carboxamide is O=C(NC[C@@H]1CCS(=O)(=O)C1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-phenylpiperazine-1-carboxamide?
The InChIKey is SIMTVYVRVYECMS-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23N3O3S/c20-16(17-12-14-6-11-23(21,22)13-14)19-9-7-18(8-10-19)15-4-2-1-3-5-15/h1-5,14H,6-13H2,(H,17,20)/t14-/m0/s1.
What are the key properties of N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-phenylpiperazine-1-carboxamide?
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-phenylpiperazine-1-carboxamide has a molecular weight of 337.44 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 94021405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).