N-[3-(cyclopentylsulfanylmethyl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride

C20H28ClN5OS — CID 119801054

IUPACN-[3-(cyclopentylsulfanylmethyl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
SMILESCl.O=C(Nc1cccc(CSC2CCCC2)c1)c1cn(C2CCNCC2)nn1
InChIInChI=1S/C20H27N5OS.ClH/c26-20(19-13-25(24-23-19)17-8-10-21-11-9-17)22-16-5-3-4-15(12-16)14-27-18-6-1-2-7-18;/h3-5,12-13,17-18,21H,1-2,6-11,14H2,(H,22,26);1H
InChIKeyBCYZNGIKAZIVMQ-UHFFFAOYSA-N
MW422.00 g/mol
LogP4.05
Rot. Bonds6

About N-[3-(cyclopentylsulfanylmethyl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride

N-[3-(cyclopentylsulfanylmethyl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride (PubChem CID 119801054) has the molecular formula C20H28ClN5OS and a molecular weight of 422.00 g/mol. Its IUPAC name is N-[3-(cyclopentylsulfanylmethyl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(cyclopentylsulfanylmethyl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
PubChem CID119801054
Molecular FormulaC20H28ClN5OS
Molecular Weight422.00 g/mol
Exact Mass421.17
IUPAC NameN-[3-(cyclopentylsulfanylmethyl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
SMILESCl.O=C(Nc1cccc(CSC2CCCC2)c1)c1cn(C2CCNCC2)nn1
InChIInChI=1S/C20H27N5OS.ClH/c26-20(19-13-25(24-23-19)17-8-10-21-11-9-17)22-16-5-3-4-15(12-16)14-27-18-6-1-2-7-18;/h3-5,12-13,17-18,21H,1-2,6-11,14H2,(H,22,26);1H
InChIKeyBCYZNGIKAZIVMQ-UHFFFAOYSA-N
XLogP4.05
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.00
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[(1-piperidin-4-yltriazole-4-carbonyl)amino]benzoate;hydrochloride
CID 119679642
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N-(3-phenoxyphenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119673234
N-(3,4-dichlorophenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 75419668
1-piperidin-4-yl-N-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 119671254
N-[3-(dimethylsulfamoyl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119672920
N-[3-(2-methylpropoxy)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 75419672
1-piperidin-4-yl-N-(3-thiophen-2-ylphenyl)triazole-4-carboxamide;hydrochloride
CID 119708561
1-piperidin-4-yl-N-[4-(pyridin-4-ylmethyl)phenyl]triazole-4-carboxamide;dihydrochloride
CID 119828958
N-[4-(3-phenylpropyl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119769374
N-[3-(2-oxopiperidin-1-yl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119724501
N-[3-(1,3-oxazol-5-yl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119399827

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclopentylsulfanylmethyl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The IUPAC name of N-[3-(cyclopentylsulfanylmethyl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride (CID 119801054) is N-[3-(cyclopentylsulfanylmethyl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-(cyclopentylsulfanylmethyl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-[3-(cyclopentylsulfanylmethyl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride is Cl.O=C(Nc1cccc(CSC2CCCC2)c1)c1cn(C2CCNCC2)nn1.
What is the InChIKey of N-[3-(cyclopentylsulfanylmethyl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The InChIKey is BCYZNGIKAZIVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5OS.ClH/c26-20(19-13-25(24-23-19)17-8-10-21-11-9-17)22-16-5-3-4-15(12-16)14-27-18-6-1-2-7-18;/h3-5,12-13,17-18,21H,1-2,6-11,14H2,(H,22,26);1H.
What are the key properties of N-[3-(cyclopentylsulfanylmethyl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
N-[3-(cyclopentylsulfanylmethyl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride has a molecular weight of 422.00 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclopentylsulfanylmethyl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119801054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).