N-(4-butan-2-ylsulfanyl-2-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide

C19H27N5OS — CID 119758934

IUPACN-(4-butan-2-ylsulfanyl-2-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide
SMILESCCC(C)Sc1ccc(NC(=O)c2cn(C3CCNCC3)nn2)c(C)c1
InChIInChI=1S/C19H27N5OS/c1-4-14(3)26-16-5-6-17(13(2)11-16)21-19(25)18-12-24(23-22-18)15-7-9-20-10-8-15/h5-6,11-12,14-15,20H,4,7-10H2,1-3H3,(H,21,25)
InChIKeyHHQGSWUIVOAQAP-UHFFFAOYSA-N
MW373.53 g/mol
LogP3.65
Rot. Bonds6

About N-(4-butan-2-ylsulfanyl-2-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide

N-(4-butan-2-ylsulfanyl-2-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide (PubChem CID 119758934) has the molecular formula C19H27N5OS and a molecular weight of 373.53 g/mol. Its IUPAC name is N-(4-butan-2-ylsulfanyl-2-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-butan-2-ylsulfanyl-2-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide
PubChem CID119758934
Molecular FormulaC19H27N5OS
Molecular Weight373.53 g/mol
Exact Mass373.19
IUPAC NameN-(4-butan-2-ylsulfanyl-2-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide
SMILESCCC(C)Sc1ccc(NC(=O)c2cn(C3CCNCC3)nn2)c(C)c1
InChIInChI=1S/C19H27N5OS/c1-4-14(3)26-16-5-6-17(13(2)11-16)21-19(25)18-12-24(23-22-18)15-7-9-20-10-8-15/h5-6,11-12,14-15,20H,4,7-10H2,1-3H3,(H,21,25)
InChIKeyHHQGSWUIVOAQAP-UHFFFAOYSA-N
XLogP3.65
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.53
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-methoxy-2-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119709473
N-(4-butan-2-ylsulfanyl-2-methylphenyl)piperidine-4-carboxamide
CID 119309241
N-(2-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119670454
N-(2,5-dimethylphenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119669252
N-[4-(3-chlorophenyl)-2-methylphenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119769723
N-(5-chloro-2-ethylsulfanylphenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119776568
N-(2-methoxy-4-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119740560
N-(2-phenylsulfanylpropyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119804407
N-[2-(ethylcarbamoyl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119714079
N-(2,4-difluorophenyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119673265
N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119801422
1-piperidin-4-yl-N-(2-propylphenyl)triazole-4-carboxamide
CID 75419659

Frequently Asked Questions

What is the IUPAC name of N-(4-butan-2-ylsulfanyl-2-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide?
The IUPAC name of N-(4-butan-2-ylsulfanyl-2-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide (CID 119758934) is N-(4-butan-2-ylsulfanyl-2-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide.
What is the SMILES notation for N-(4-butan-2-ylsulfanyl-2-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide?
The canonical SMILES for N-(4-butan-2-ylsulfanyl-2-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide is CCC(C)Sc1ccc(NC(=O)c2cn(C3CCNCC3)nn2)c(C)c1.
What is the InChIKey of N-(4-butan-2-ylsulfanyl-2-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide?
The InChIKey is HHQGSWUIVOAQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5OS/c1-4-14(3)26-16-5-6-17(13(2)11-16)21-19(25)18-12-24(23-22-18)15-7-9-20-10-8-15/h5-6,11-12,14-15,20H,4,7-10H2,1-3H3,(H,21,25).
What are the key properties of N-(4-butan-2-ylsulfanyl-2-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide?
N-(4-butan-2-ylsulfanyl-2-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide has a molecular weight of 373.53 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butan-2-ylsulfanyl-2-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide is sourced from PubChem (CID 119758934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).