N-(1,1-dioxothiolan-3-yl)-4-(2-methylphenyl)piperazine-1-carboxamide

C16H23N3O3S — CID 18532804

IUPACN-(1,1-dioxothiolan-3-yl)-4-(2-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccccc1N1CCN(C(=O)NC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C16H23N3O3S/c1-13-4-2-3-5-15(13)18-7-9-19(10-8-18)16(20)17-14-6-11-23(21,22)12-14/h2-5,14H,6-12H2,1H3,(H,17,20)
InChIKeyFECNKJBYOJJKFY-UHFFFAOYSA-N
MW337.44 g/mol
LogP1.01
Rot. Bonds2

About N-(1,1-dioxothiolan-3-yl)-4-(2-methylphenyl)piperazine-1-carboxamide

N-(1,1-dioxothiolan-3-yl)-4-(2-methylphenyl)piperazine-1-carboxamide (PubChem CID 18532804) has the molecular formula C16H23N3O3S and a molecular weight of 337.44 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-4-(2-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-4-(2-methylphenyl)piperazine-1-carboxamide
PubChem CID18532804
Molecular FormulaC16H23N3O3S
Molecular Weight337.44 g/mol
Exact Mass337.15
IUPAC NameN-(1,1-dioxothiolan-3-yl)-4-(2-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccccc1N1CCN(C(=O)NC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C16H23N3O3S/c1-13-4-2-3-5-15(13)18-7-9-19(10-8-18)16(20)17-14-6-11-23(21,22)12-14/h2-5,14H,6-12H2,1H3,(H,17,20)
InChIKeyFECNKJBYOJJKFY-UHFFFAOYSA-N
XLogP1.01
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-4-phenylpiperazine-1-carboxamide
CID 94017270
N-(1,1-dioxothiolan-3-yl)-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113109699
N-(1,1-dioxothiolan-3-yl)pyrrolidine-1-carboxamide
CID 47127958
N-(1,1-dioxothiolan-3-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108949040
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
N-(1,1-dioxothiolan-3-yl)-4-(3-phenylpropyl)piperazine-1-carboxamide
CID 113109683
N-cyclopropyl-4-(2-hydroxyphenyl)piperazine-1-carboxamide
CID 47127245
N-cyclohexyl-4-(2,3-dimethylphenyl)piperazine-1-carboxamide;hydrochloride
CID 108868301
4-(3-chloro-4-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 113109711
N-cyclopropyl-4-(2,4-dimethylphenyl)piperazine-1-carboxamide
CID 113075398
4-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 113107862

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-(2-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-(2-methylphenyl)piperazine-1-carboxamide (CID 18532804) is N-(1,1-dioxothiolan-3-yl)-4-(2-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-4-(2-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-4-(2-methylphenyl)piperazine-1-carboxamide is Cc1ccccc1N1CCN(C(=O)NC2CCS(=O)(=O)C2)CC1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-4-(2-methylphenyl)piperazine-1-carboxamide?
The InChIKey is FECNKJBYOJJKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-13-4-2-3-5-15(13)18-7-9-19(10-8-18)16(20)17-14-6-11-23(21,22)12-14/h2-5,14H,6-12H2,1H3,(H,17,20).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-4-(2-methylphenyl)piperazine-1-carboxamide?
N-(1,1-dioxothiolan-3-yl)-4-(2-methylphenyl)piperazine-1-carboxamide has a molecular weight of 337.44 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-4-(2-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 18532804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).