1-(4-bromobenzoyl)-N-butyl-N-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide

C21H29BrN2O4S — CID 55487866

IUPAC1-(4-bromobenzoyl)-N-butyl-N-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide
SMILESCCCCN(C(=O)C1CCN(C(=O)c2ccc(Br)cc2)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H29BrN2O4S/c1-2-3-11-24(19-10-14-29(27,28)15-19)21(26)17-8-12-23(13-9-17)20(25)16-4-6-18(22)7-5-16/h4-7,17,19H,2-3,8-15H2,1H3
InChIKeyRZXIHOHMLATIJN-UHFFFAOYSA-N
MW485.44 g/mol
LogP3.12
Rot. Bonds6

About 1-(4-bromobenzoyl)-N-butyl-N-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide

1-(4-bromobenzoyl)-N-butyl-N-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide (PubChem CID 55487866) has the molecular formula C21H29BrN2O4S and a molecular weight of 485.44 g/mol. Its IUPAC name is 1-(4-bromobenzoyl)-N-butyl-N-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-bromobenzoyl)-N-butyl-N-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide
PubChem CID55487866
Molecular FormulaC21H29BrN2O4S
Molecular Weight485.44 g/mol
Exact Mass484.10
IUPAC Name1-(4-bromobenzoyl)-N-butyl-N-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide
SMILESCCCCN(C(=O)C1CCN(C(=O)c2ccc(Br)cc2)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H29BrN2O4S/c1-2-3-11-24(19-10-14-29(27,28)15-19)21(26)17-8-12-23(13-9-17)20(25)16-4-6-18(22)7-5-16/h4-7,17,19H,2-3,8-15H2,1H3
InChIKeyRZXIHOHMLATIJN-UHFFFAOYSA-N
XLogP3.12
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.44
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-bromobenzoyl)-N-butyl-N-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide with MolForge

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Related Compounds

4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide
CID 7259739
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(4-methylpiperazine-1-carbonyl)benzamide
CID 109046113
6-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]pyridine-2-carboxylic acid
CID 119179473
N,N-dibutyl-1-(4-chlorobenzoyl)piperidine-4-carboxamide
CID 17119241
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzamide
CID 7259541
4-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)-1-ethylpyrrole-2-carboxamide
CID 55824875
N-butyl-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide
CID 55488411
N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(4-methylpiperidine-1-carbonyl)benzamide
CID 109044887
N-(1,1-dioxothiolan-3-yl)-N-ethyl-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 113005081
1-(4-bromophenyl)-4-[(1,1-dioxothiolan-3-yl)-methylamino]butan-1-one
CID 43229286
N-butyl-N-(1,1-dioxothiolan-3-yl)-2,2-difluoroacetamide
CID 103514735
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]benzamide
CID 9498511

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobenzoyl)-N-butyl-N-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide?
The IUPAC name of 1-(4-bromobenzoyl)-N-butyl-N-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide (CID 55487866) is 1-(4-bromobenzoyl)-N-butyl-N-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-bromobenzoyl)-N-butyl-N-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-(4-bromobenzoyl)-N-butyl-N-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide is CCCCN(C(=O)C1CCN(C(=O)c2ccc(Br)cc2)CC1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(4-bromobenzoyl)-N-butyl-N-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide?
The InChIKey is RZXIHOHMLATIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrN2O4S/c1-2-3-11-24(19-10-14-29(27,28)15-19)21(26)17-8-12-23(13-9-17)20(25)16-4-6-18(22)7-5-16/h4-7,17,19H,2-3,8-15H2,1H3.
What are the key properties of 1-(4-bromobenzoyl)-N-butyl-N-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide?
1-(4-bromobenzoyl)-N-butyl-N-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide has a molecular weight of 485.44 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobenzoyl)-N-butyl-N-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide is sourced from PubChem (CID 55487866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).