N-(4-ethylsulfanylbutan-2-yl)-1-piperidin-4-yltriazole-4-carboxamide

C14H25N5OS — CID 115740009

IUPACN-(4-ethylsulfanylbutan-2-yl)-1-piperidin-4-yltriazole-4-carboxamide
SMILESCCSCCC(C)NC(=O)c1cn(C2CCNCC2)nn1
InChIInChI=1S/C14H25N5OS/c1-3-21-9-6-11(2)16-14(20)13-10-19(18-17-13)12-4-7-15-8-5-12/h10-12,15H,3-9H2,1-2H3,(H,16,20)
InChIKeyJXQWMAIAPKXCJA-UHFFFAOYSA-N
MW311.46 g/mol
LogP1.46
Rot. Bonds7

About N-(4-ethylsulfanylbutan-2-yl)-1-piperidin-4-yltriazole-4-carboxamide

N-(4-ethylsulfanylbutan-2-yl)-1-piperidin-4-yltriazole-4-carboxamide (PubChem CID 115740009) has the molecular formula C14H25N5OS and a molecular weight of 311.46 g/mol. Its IUPAC name is N-(4-ethylsulfanylbutan-2-yl)-1-piperidin-4-yltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-ethylsulfanylbutan-2-yl)-1-piperidin-4-yltriazole-4-carboxamide
PubChem CID115740009
Molecular FormulaC14H25N5OS
Molecular Weight311.46 g/mol
Exact Mass311.18
IUPAC NameN-(4-ethylsulfanylbutan-2-yl)-1-piperidin-4-yltriazole-4-carboxamide
SMILESCCSCCC(C)NC(=O)c1cn(C2CCNCC2)nn1
InChIInChI=1S/C14H25N5OS/c1-3-21-9-6-11(2)16-14(20)13-10-19(18-17-13)12-4-7-15-8-5-12/h10-12,15H,3-9H2,1-2H3,(H,16,20)
InChIKeyJXQWMAIAPKXCJA-UHFFFAOYSA-N
XLogP1.46
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.46
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-heptan-2-yl-1-piperidin-4-yltriazole-4-carboxamide
CID 63283433
N-(1-hydroxypropan-2-yl)-1-piperidin-4-yltriazole-4-carboxamide
CID 63282853
N-(4-ethylsulfanylbutan-2-yl)-N-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119817468
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-piperidin-4-yltriazole-4-carboxamide
CID 79250057
N-[1-(4-bromophenyl)propan-2-yl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119734871
N-[1-(3-methylpiperidin-1-yl)propan-2-yl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
CID 119863230
N-[1-(4-bromophenyl)propan-2-yl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119734870
1-piperidin-4-yl-N-(1-thiophen-2-ylpropan-2-yl)triazole-4-carboxamide
CID 119722713
N-(2-methylpropyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119673779
N-(3-hydroxybutyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 75373004
N-[4-(dimethylamino)-3,3-dimethylbutan-2-yl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119893954
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119748169

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylsulfanylbutan-2-yl)-1-piperidin-4-yltriazole-4-carboxamide?
The IUPAC name of N-(4-ethylsulfanylbutan-2-yl)-1-piperidin-4-yltriazole-4-carboxamide (CID 115740009) is N-(4-ethylsulfanylbutan-2-yl)-1-piperidin-4-yltriazole-4-carboxamide.
What is the SMILES notation for N-(4-ethylsulfanylbutan-2-yl)-1-piperidin-4-yltriazole-4-carboxamide?
The canonical SMILES for N-(4-ethylsulfanylbutan-2-yl)-1-piperidin-4-yltriazole-4-carboxamide is CCSCCC(C)NC(=O)c1cn(C2CCNCC2)nn1.
What is the InChIKey of N-(4-ethylsulfanylbutan-2-yl)-1-piperidin-4-yltriazole-4-carboxamide?
The InChIKey is JXQWMAIAPKXCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5OS/c1-3-21-9-6-11(2)16-14(20)13-10-19(18-17-13)12-4-7-15-8-5-12/h10-12,15H,3-9H2,1-2H3,(H,16,20).
What are the key properties of N-(4-ethylsulfanylbutan-2-yl)-1-piperidin-4-yltriazole-4-carboxamide?
N-(4-ethylsulfanylbutan-2-yl)-1-piperidin-4-yltriazole-4-carboxamide has a molecular weight of 311.46 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylsulfanylbutan-2-yl)-1-piperidin-4-yltriazole-4-carboxamide is sourced from PubChem (CID 115740009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).