1-[2-(2,5-dichlorophenyl)sulfanylpropanoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide

C21H23Cl2N3O2S — CID 55896307

IUPAC1-[2-(2,5-dichlorophenyl)sulfanylpropanoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide
SMILESCc1cccnc1NC(=O)C1CCCN(C(=O)C(C)Sc2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C21H23Cl2N3O2S/c1-13-5-3-9-24-19(13)25-20(27)15-6-4-10-26(12-15)21(28)14(2)29-18-11-16(22)7-8-17(18)23/h3,5,7-9,11,14-15H,4,6,10,12H2,1-2H3,(H,24,25,27)
InChIKeyONEUWLMFPKVFNG-UHFFFAOYSA-N
MW452.41 g/mol
LogP5.05
Rot. Bonds5

About 1-[2-(2,5-dichlorophenyl)sulfanylpropanoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide

1-[2-(2,5-dichlorophenyl)sulfanylpropanoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide (PubChem CID 55896307) has the molecular formula C21H23Cl2N3O2S and a molecular weight of 452.41 g/mol. Its IUPAC name is 1-[2-(2,5-dichlorophenyl)sulfanylpropanoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(2,5-dichlorophenyl)sulfanylpropanoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide
PubChem CID55896307
Molecular FormulaC21H23Cl2N3O2S
Molecular Weight452.41 g/mol
Exact Mass451.09
IUPAC Name1-[2-(2,5-dichlorophenyl)sulfanylpropanoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide
SMILESCc1cccnc1NC(=O)C1CCCN(C(=O)C(C)Sc2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C21H23Cl2N3O2S/c1-13-5-3-9-24-19(13)25-20(27)15-6-4-10-26(12-15)21(28)14(2)29-18-11-16(22)7-8-17(18)23/h3,5,7-9,11,14-15H,4,6,10,12H2,1-2H3,(H,24,25,27)
InChIKeyONEUWLMFPKVFNG-UHFFFAOYSA-N
XLogP5.05
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.41
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(2,5-dichlorophenyl)prop-2-enoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 55895665
1-(2,4-dichloro-5-fluorobenzoyl)-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 60531808
1-(2-chloropyridine-4-carbonyl)-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 55895416
1-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 55896427
1-N-cyclooctyl-3-N-(3-methyl-2-pyridinyl)piperidine-1,3-dicarboxamide
CID 71889679
1-(3,5-dichloro-4-methoxybenzoyl)-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 55958705
1-[2-(3-chlorophenyl)cyclopropanecarbonyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 49161889
1-(2-benzamido-3-methylbutanoyl)-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 55896170
N-(3-methyl-2-pyridinyl)-1-(2,3,4,5-tetrafluorobenzoyl)piperidine-3-carboxamide
CID 71939394
(3S)-N-(3-methyl-2-pyridinyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 25352704
(3R)-1-(1-methylindole-3-carbonyl)-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 52514561
1-(2-benzhydryloxyacetyl)-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 55895787

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dichlorophenyl)sulfanylpropanoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide?
The IUPAC name of 1-[2-(2,5-dichlorophenyl)sulfanylpropanoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide (CID 55896307) is 1-[2-(2,5-dichlorophenyl)sulfanylpropanoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[2-(2,5-dichlorophenyl)sulfanylpropanoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide?
The canonical SMILES for 1-[2-(2,5-dichlorophenyl)sulfanylpropanoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide is Cc1cccnc1NC(=O)C1CCCN(C(=O)C(C)Sc2cc(Cl)ccc2Cl)C1.
What is the InChIKey of 1-[2-(2,5-dichlorophenyl)sulfanylpropanoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide?
The InChIKey is ONEUWLMFPKVFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O2S/c1-13-5-3-9-24-19(13)25-20(27)15-6-4-10-26(12-15)21(28)14(2)29-18-11-16(22)7-8-17(18)23/h3,5,7-9,11,14-15H,4,6,10,12H2,1-2H3,(H,24,25,27).
What are the key properties of 1-[2-(2,5-dichlorophenyl)sulfanylpropanoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide?
1-[2-(2,5-dichlorophenyl)sulfanylpropanoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide has a molecular weight of 452.41 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dichlorophenyl)sulfanylpropanoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide is sourced from PubChem (CID 55896307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).