N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride

C16H19Cl2N5O3 — CID 119697730

IUPACN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
SMILESCl.O=C(Nc1cc2c(cc1Cl)OCCO2)c1cn(C2CCNCC2)nn1
InChIInChI=1S/C16H18ClN5O3.ClH/c17-11-7-14-15(25-6-5-24-14)8-12(11)19-16(23)13-9-22(21-20-13)10-1-3-18-4-2-10;/h7-10,18H,1-6H2,(H,19,23);1H
InChIKeyDFIGBFJXRZKVNV-UHFFFAOYSA-N
MW400.27 g/mol
LogP2.30
Rot. Bonds3

About N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride

N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride (PubChem CID 119697730) has the molecular formula C16H19Cl2N5O3 and a molecular weight of 400.27 g/mol. Its IUPAC name is N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
PubChem CID119697730
Molecular FormulaC16H19Cl2N5O3
Molecular Weight400.27 g/mol
Exact Mass399.09
IUPAC NameN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
SMILESCl.O=C(Nc1cc2c(cc1Cl)OCCO2)c1cn(C2CCNCC2)nn1
InChIInChI=1S/C16H18ClN5O3.ClH/c17-11-7-14-15(25-6-5-24-14)8-12(11)19-16(23)13-9-22(21-20-13)10-1-3-18-4-2-10;/h7-10,18H,1-6H2,(H,19,23);1H
InChIKeyDFIGBFJXRZKVNV-UHFFFAOYSA-N
XLogP2.30
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.27
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride with MolForge

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Related Compounds

N-(2-chlorophenyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 63282984
N-(3,4-dichlorophenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 75419668
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119697525
N-(2,5-dimethylphenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119669252
methyl 4,5-dimethoxy-2-[(1-piperidin-4-yltriazole-4-carbonyl)amino]benzoate;hydrochloride
CID 119677753
N-(2-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119670454
N-(2,4-difluorophenyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119673265
N-(4-bromo-2-fluorophenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119673430
N-[2-(2-chlorophenoxy)phenyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119696321
N-(5-chloro-2-piperidin-1-ylphenyl)-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
CID 119829337
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

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The IUPAC name of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride (CID 119697730) is N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride is Cl.O=C(Nc1cc2c(cc1Cl)OCCO2)c1cn(C2CCNCC2)nn1.
What is the InChIKey of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The InChIKey is DFIGBFJXRZKVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O3.ClH/c17-11-7-14-15(25-6-5-24-14)8-12(11)19-16(23)13-9-22(21-20-13)10-1-3-18-4-2-10;/h7-10,18H,1-6H2,(H,19,23);1H.
What are the key properties of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride has a molecular weight of 400.27 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119697730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).