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

C14H27N3O3S — CID 51083433

IUPACN-(1,1-dioxothiolan-3-yl)-4-(3-methylbutyl)piperazine-1-carboxamide
SMILESCC(C)CCN1CCN(C(=O)NC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C14H27N3O3S/c1-12(2)3-5-16-6-8-17(9-7-16)14(18)15-13-4-10-21(19,20)11-13/h12-13H,3-11H2,1-2H3,(H,15,18)
InChIKeyKMDSFPXJXSNEMZ-UHFFFAOYSA-N
MW317.46 g/mol
LogP0.55
Rot. Bonds4

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

N-(1,1-dioxothiolan-3-yl)-4-(3-methylbutyl)piperazine-1-carboxamide (PubChem CID 51083433) has the molecular formula C14H27N3O3S and a molecular weight of 317.46 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-4-(3-methylbutyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-4-(3-methylbutyl)piperazine-1-carboxamide
PubChem CID51083433
Molecular FormulaC14H27N3O3S
Molecular Weight317.46 g/mol
Exact Mass317.18
IUPAC NameN-(1,1-dioxothiolan-3-yl)-4-(3-methylbutyl)piperazine-1-carboxamide
SMILESCC(C)CCN1CCN(C(=O)NC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C14H27N3O3S/c1-12(2)3-5-16-6-8-17(9-7-16)14(18)15-13-4-10-21(19,20)11-13/h12-13H,3-11H2,1-2H3,(H,15,18)
InChIKeyKMDSFPXJXSNEMZ-UHFFFAOYSA-N
XLogP0.55
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-4-(2-morpholin-4-ylethyl)piperazine-1-carboxamide
CID 113105920
N-(1,1-dioxothiolan-3-yl)pyrrolidine-1-carboxamide
CID 47127958
4-[2-(4-chlorophenyl)ethyl]-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 113109681
N-[(3S)-1,1-dioxothiolan-3-yl]azepane-1-carboxamide
CID 2424807
N-(1,1-dioxothiolan-3-yl)-4-(3-phenylpropyl)piperazine-1-carboxamide
CID 113109683
4-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 113107862
N-(1,1-dioxothiolan-3-yl)-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113109699
N-[(3S)-1,1-dioxothiolan-3-yl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboxamide
CID 94017304
ethane;N-methyl-4-(3-methylbutyl)piperazine-1-carboxamide
CID 157028583
N-(1,1-dioxothian-3-yl)pyrrolidine-1-carboxamide
CID 115629618
(3R)-3-acetamido-N-[(3R)-1,1-dioxothiolan-3-yl]piperidine-1-carboxamide
CID 95271977
N-cyclohexyl-4-[(1,1-dioxothiolan-3-yl)amino]piperidine-1-carboxamide
CID 86786884

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-(3-methylbutyl)piperazine-1-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-(3-methylbutyl)piperazine-1-carboxamide (CID 51083433) is N-(1,1-dioxothiolan-3-yl)-4-(3-methylbutyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-4-(3-methylbutyl)piperazine-1-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-4-(3-methylbutyl)piperazine-1-carboxamide is CC(C)CCN1CCN(C(=O)NC2CCS(=O)(=O)C2)CC1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-4-(3-methylbutyl)piperazine-1-carboxamide?
The InChIKey is KMDSFPXJXSNEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O3S/c1-12(2)3-5-16-6-8-17(9-7-16)14(18)15-13-4-10-21(19,20)11-13/h12-13H,3-11H2,1-2H3,(H,15,18).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-4-(3-methylbutyl)piperazine-1-carboxamide?
N-(1,1-dioxothiolan-3-yl)-4-(3-methylbutyl)piperazine-1-carboxamide has a molecular weight of 317.46 g/mol, XLogP of 0.55, 4 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-(3-methylbutyl)piperazine-1-carboxamide is sourced from PubChem (CID 51083433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).