N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride

C17H19ClFN7OS — CID 119777299

IUPACN-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
SMILESCl.O=C(Nc1nnc(Cc2ccccc2F)s1)c1cn(C2CCNCC2)nn1
InChIInChI=1S/C17H18FN7OS.ClH/c18-13-4-2-1-3-11(13)9-15-22-23-17(27-15)20-16(26)14-10-25(24-21-14)12-5-7-19-8-6-12;/h1-4,10,12,19H,5-9H2,(H,20,23,26);1H
InChIKeyJTGZYOMJOQOWIZ-UHFFFAOYSA-N
MW423.91 g/mol
LogP2.46
Rot. Bonds5

About N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride

N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride (PubChem CID 119777299) has the molecular formula C17H19ClFN7OS and a molecular weight of 423.91 g/mol. Its IUPAC name is N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
PubChem CID119777299
Molecular FormulaC17H19ClFN7OS
Molecular Weight423.91 g/mol
Exact Mass423.10
IUPAC NameN-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
SMILESCl.O=C(Nc1nnc(Cc2ccccc2F)s1)c1cn(C2CCNCC2)nn1
InChIInChI=1S/C17H18FN7OS.ClH/c18-13-4-2-1-3-11(13)9-15-22-23-17(27-15)20-16(26)14-10-25(24-21-14)12-5-7-19-8-6-12;/h1-4,10,12,19H,5-9H2,(H,20,23,26);1H
InChIKeyJTGZYOMJOQOWIZ-UHFFFAOYSA-N
XLogP2.46
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.91
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-piperidin-4-yl-N-(5-propyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide
CID 119688117
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119745115
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119705877
N-(2,3-difluorophenyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119707837
N-[1-(2-fluorophenyl)pyrazol-4-yl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119794282
1-piperidin-4-yl-N-[2-(3,3,3-trifluoropropyl)phenyl]triazole-4-carboxamide;hydrochloride
CID 119819422
1-piperidin-4-yl-N-(3,4,5-trifluorophenyl)triazole-4-carboxamide
CID 119707993
N-[2-(2-fluorophenoxy)propyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119804852
N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide;hydrochloride
CID 119319932
N-[(2,5-difluorophenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119709617
1-piperidin-4-yl-N-(2-propylphenyl)triazole-4-carboxamide
CID 75419659
N-(5-ethyl-1,3-thiazol-2-yl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119755289

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The IUPAC name of N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride (CID 119777299) is N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride is Cl.O=C(Nc1nnc(Cc2ccccc2F)s1)c1cn(C2CCNCC2)nn1.
What is the InChIKey of N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The InChIKey is JTGZYOMJOQOWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN7OS.ClH/c18-13-4-2-1-3-11(13)9-15-22-23-17(27-15)20-16(26)14-10-25(24-21-14)12-5-7-19-8-6-12;/h1-4,10,12,19H,5-9H2,(H,20,23,26);1H.
What are the key properties of N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride has a molecular weight of 423.91 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119777299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).