1-butanoyl-N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide

C21H26ClN3O2S — CID 55871777

IUPAC1-butanoyl-N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
SMILESCCCC(=O)N1CCC(C(=O)Nc2ncc(Cc3cccc(C)c3Cl)s2)CC1
InChIInChI=1S/C21H26ClN3O2S/c1-3-5-18(26)25-10-8-15(9-11-25)20(27)24-21-23-13-17(28-21)12-16-7-4-6-14(2)19(16)22/h4,6-7,13,15H,3,5,8-12H2,1-2H3,(H,23,24,27)
InChIKeySBRPQXLSPNHPNA-UHFFFAOYSA-N
MW419.98 g/mol
LogP4.67
Rot. Bonds6

About 1-butanoyl-N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide

1-butanoyl-N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide (PubChem CID 55871777) has the molecular formula C21H26ClN3O2S and a molecular weight of 419.98 g/mol. Its IUPAC name is 1-butanoyl-N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-butanoyl-N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
PubChem CID55871777
Molecular FormulaC21H26ClN3O2S
Molecular Weight419.98 g/mol
Exact Mass419.14
IUPAC Name1-butanoyl-N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
SMILESCCCC(=O)N1CCC(C(=O)Nc2ncc(Cc3cccc(C)c3Cl)s2)CC1
InChIInChI=1S/C21H26ClN3O2S/c1-3-5-18(26)25-10-8-15(9-11-25)20(27)24-21-23-13-17(28-21)12-16-7-4-6-14(2)19(16)22/h4,6-7,13,15H,3,5,8-12H2,1-2H3,(H,23,24,27)
InChIKeySBRPQXLSPNHPNA-UHFFFAOYSA-N
XLogP4.67
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.98
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-butanoylpiperidine-4-carboxamide
CID 55880655
N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-propanoylpiperidine-3-carboxamide
CID 55811278
N-[5-[(2-methylphenyl)methyl]-1,3-thiazol-2-yl]oxane-4-carboxamide
CID 51081209
1-acetyl-N-(5-benzyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 18130138
1-(6-chloropyridazin-3-yl)-N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 46588106
N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(2-oxoazepan-1-yl)acetamide
CID 33293472
N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-6-oxopiperidine-3-carboxamide
CID 71894360
1-butanoyl-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
CID 113007300
N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-(ethylsulfamoyl)benzamide
CID 33293504
N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide
CID 55608214
1-(4-chlorobenzoyl)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 30685210
tert-butyl 4-[[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate
CID 46525028

Frequently Asked Questions

What is the IUPAC name of 1-butanoyl-N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-butanoyl-N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide (CID 55871777) is 1-butanoyl-N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-butanoyl-N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-butanoyl-N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide is CCCC(=O)N1CCC(C(=O)Nc2ncc(Cc3cccc(C)c3Cl)s2)CC1.
What is the InChIKey of 1-butanoyl-N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide?
The InChIKey is SBRPQXLSPNHPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O2S/c1-3-5-18(26)25-10-8-15(9-11-25)20(27)24-21-23-13-17(28-21)12-16-7-4-6-14(2)19(16)22/h4,6-7,13,15H,3,5,8-12H2,1-2H3,(H,23,24,27).
What are the key properties of 1-butanoyl-N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide?
1-butanoyl-N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 419.98 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butanoyl-N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 55871777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).