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

C17H18ClFN6OS — CID 119694864

IUPACN-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
SMILESCl.O=C(Nc1nc(-c2cccc(F)c2)cs1)c1cn(C2CCNCC2)nn1
InChIInChI=1S/C17H17FN6OS.ClH/c18-12-3-1-2-11(8-12)15-10-26-17(20-15)21-16(25)14-9-24(23-22-14)13-4-6-19-7-5-13;/h1-3,8-10,13,19H,4-7H2,(H,20,21,25);1H
InChIKeyNRBJTTLHUWXGGK-UHFFFAOYSA-N
MW408.89 g/mol
LogP3.14
Rot. Bonds4

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

N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride (PubChem CID 119694864) has the molecular formula C17H18ClFN6OS and a molecular weight of 408.89 g/mol. Its IUPAC name is N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
PubChem CID119694864
Molecular FormulaC17H18ClFN6OS
Molecular Weight408.89 g/mol
Exact Mass408.09
IUPAC NameN-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
SMILESCl.O=C(Nc1nc(-c2cccc(F)c2)cs1)c1cn(C2CCNCC2)nn1
InChIInChI=1S/C17H17FN6OS.ClH/c18-12-3-1-2-11(8-12)15-10-26-17(20-15)21-16(25)14-9-24(23-22-14)13-4-6-19-7-5-13;/h1-3,8-10,13,19H,4-7H2,(H,20,21,25);1H
InChIKeyNRBJTTLHUWXGGK-UHFFFAOYSA-N
XLogP3.14
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The IUPAC name of N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride (CID 119694864) is N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride is Cl.O=C(Nc1nc(-c2cccc(F)c2)cs1)c1cn(C2CCNCC2)nn1.
What is the InChIKey of N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The InChIKey is NRBJTTLHUWXGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN6OS.ClH/c18-12-3-1-2-11(8-12)15-10-26-17(20-15)21-16(25)14-9-24(23-22-14)13-4-6-19-7-5-13;/h1-3,8-10,13,19H,4-7H2,(H,20,21,25);1H.
What are the key properties of N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride has a molecular weight of 408.89 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119694864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).