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

C15H21N3O3S — CID 94017270

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-4-phenylpiperazine-1-carboxamide
SMILESO=C(N[C@H]1CCS(=O)(=O)C1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C15H21N3O3S/c19-15(16-13-6-11-22(20,21)12-13)18-9-7-17(8-10-18)14-4-2-1-3-5-14/h1-5,13H,6-12H2,(H,16,19)/t13-/m0/s1
InChIKeyPCXKUGJQYGOLRX-ZDUSSCGKSA-N
MW323.42 g/mol
LogP0.71
Rot. Bonds2

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

N-[(3S)-1,1-dioxothiolan-3-yl]-4-phenylpiperazine-1-carboxamide (PubChem CID 94017270) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-4-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-4-phenylpiperazine-1-carboxamide
PubChem CID94017270
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-4-phenylpiperazine-1-carboxamide
SMILESO=C(N[C@H]1CCS(=O)(=O)C1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C15H21N3O3S/c19-15(16-13-6-11-22(20,21)12-13)18-9-7-17(8-10-18)14-4-2-1-3-5-14/h1-5,13H,6-12H2,(H,16,19)/t13-/m0/s1
InChIKeyPCXKUGJQYGOLRX-ZDUSSCGKSA-N
XLogP0.71
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113109699
N-(1,1-dioxothiolan-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113109725
N-(1,1-dioxothiolan-3-yl)-4-(2-methylphenyl)piperazine-1-carboxamide
CID 18532804
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-phenylpiperazine-1-carboxamide
CID 94021405
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-phenylpiperazine-1-carboxamide
CID 94021406
N-cyclohexyl-4-phenylpiperazine-1-carboxamide
CID 858165
4-(3-chloro-4-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 113109711
N-(1,1-dioxothiolan-3-yl)-4-(3-phenylpropyl)piperazine-1-carboxamide
CID 113109683
N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]propanamide
CID 110961147
N-(1,1-dioxothiolan-3-yl)pyrrolidine-1-carboxamide
CID 47127958
N-[(3S)-1,1-dioxothiolan-3-yl]azepane-1-carboxamide
CID 2424807
N-(1,1-dioxothiolan-3-yl)-4-(furan-2-carbonyl)piperazine-1-carboxamide
CID 110706168

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-4-phenylpiperazine-1-carboxamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-4-phenylpiperazine-1-carboxamide (CID 94017270) is N-[(3S)-1,1-dioxothiolan-3-yl]-4-phenylpiperazine-1-carboxamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-4-phenylpiperazine-1-carboxamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-4-phenylpiperazine-1-carboxamide is O=C(N[C@H]1CCS(=O)(=O)C1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-4-phenylpiperazine-1-carboxamide?
The InChIKey is PCXKUGJQYGOLRX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21N3O3S/c19-15(16-13-6-11-22(20,21)12-13)18-9-7-17(8-10-18)14-4-2-1-3-5-14/h1-5,13H,6-12H2,(H,16,19)/t13-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-4-phenylpiperazine-1-carboxamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-4-phenylpiperazine-1-carboxamide has a molecular weight of 323.42 g/mol, XLogP of 0.71, 2 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]-4-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 94017270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).