N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-1-(5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide

C21H24ClN3O4S — CID 56502217

IUPACN-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-1-(5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide
SMILESCOc1ccc(Cl)cc1C(=O)N1CCC(C(=O)Nc2sc(C)c(C)c2C(N)=O)CC1
InChIInChI=1S/C21H24ClN3O4S/c1-11-12(2)30-20(17(11)18(23)26)24-19(27)13-6-8-25(9-7-13)21(28)15-10-14(22)4-5-16(15)29-3/h4-5,10,13H,6-9H2,1-3H3,(H2,23,26)(H,24,27)
InChIKeyJKVMAQSIEVDJHC-UHFFFAOYSA-N
MW449.96 g/mol
LogP3.62
Rot. Bonds5

About N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-1-(5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide

N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-1-(5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide (PubChem CID 56502217) has the molecular formula C21H24ClN3O4S and a molecular weight of 449.96 g/mol. Its IUPAC name is N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-1-(5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-1-(5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide
PubChem CID56502217
Molecular FormulaC21H24ClN3O4S
Molecular Weight449.96 g/mol
Exact Mass449.12
IUPAC NameN-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-1-(5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide
SMILESCOc1ccc(Cl)cc1C(=O)N1CCC(C(=O)Nc2sc(C)c(C)c2C(N)=O)CC1
InChIInChI=1S/C21H24ClN3O4S/c1-11-12(2)30-20(17(11)18(23)26)24-19(27)13-6-8-25(9-7-13)21(28)15-10-14(22)4-5-16(15)29-3/h4-5,10,13H,6-9H2,1-3H3,(H2,23,26)(H,24,27)
InChIKeyJKVMAQSIEVDJHC-UHFFFAOYSA-N
XLogP3.62
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide
CID 2473565
1-(5-chloro-2-methoxybenzoyl)-N-[4-(propanoylamino)phenyl]piperidine-4-carboxamide
CID 55788299
2-[(4-chloro-2-methoxybenzoyl)amino]-4,5-dimethylthiophene-3-carboxamide
CID 56824654
1-(5-chloro-2-methoxybenzoyl)-N-[(1R,3S,4R)-3-methoxy-2,2,4-trimethylcyclobutyl]piperidine-4-carboxamide
CID 100907665
[4-[1-(5-chloro-2-methoxybenzoyl)piperidine-4-carbonyl]piperazin-1-yl]-cyclobutylmethanone
CID 56511112
[4-(bromomethyl)piperidin-1-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 80677434
1-(5-chloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 55151545
N-(4-carbamoylphenyl)-1-(5-chloro-2-methoxybenzoyl)-N-methylpiperidine-4-carboxamide
CID 55903833
1-(5-chloro-2-methoxybenzoyl)-N-cyclopropyl-N-methylpiperidine-4-carboxamide
CID 55627034
1-(5-chloro-2-methoxybenzoyl)-N-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 55899749
N-(5-chloro-2-methylphenyl)-1-(2,6-dimethoxybenzoyl)piperidine-4-carboxamide
CID 126025508
1-(5-chloro-2-methoxybenzoyl)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]piperidine-4-carboxamide
CID 55949123

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-1-(5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide?
The IUPAC name of N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-1-(5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide (CID 56502217) is N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-1-(5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-1-(5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide?
The canonical SMILES for N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-1-(5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide is COc1ccc(Cl)cc1C(=O)N1CCC(C(=O)Nc2sc(C)c(C)c2C(N)=O)CC1.
What is the InChIKey of N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-1-(5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide?
The InChIKey is JKVMAQSIEVDJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4S/c1-11-12(2)30-20(17(11)18(23)26)24-19(27)13-6-8-25(9-7-13)21(28)15-10-14(22)4-5-16(15)29-3/h4-5,10,13H,6-9H2,1-3H3,(H2,23,26)(H,24,27).
What are the key properties of N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-1-(5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide?
N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-1-(5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide has a molecular weight of 449.96 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-1-(5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide is sourced from PubChem (CID 56502217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).