1-piperidin-4-yl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)triazole-4-carboxamide;hydrochloride

C18H24ClN5O2 — CID 119761004

IUPAC1-piperidin-4-yl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)triazole-4-carboxamide;hydrochloride
SMILESCl.O=C(NC1CCCOc2ccccc21)c1cn(C2CCNCC2)nn1
InChIInChI=1S/C18H23N5O2.ClH/c24-18(16-12-23(22-21-16)13-7-9-19-10-8-13)20-15-5-3-11-25-17-6-2-1-4-14(15)17;/h1-2,4,6,12-13,15,19H,3,5,7-11H2,(H,20,24);1H
InChIKeyLRVBWOGDPSRNMD-UHFFFAOYSA-N
MW377.88 g/mol
LogP2.27
Rot. Bonds3

About 1-piperidin-4-yl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)triazole-4-carboxamide;hydrochloride

1-piperidin-4-yl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)triazole-4-carboxamide;hydrochloride (PubChem CID 119761004) has the molecular formula C18H24ClN5O2 and a molecular weight of 377.88 g/mol. Its IUPAC name is 1-piperidin-4-yl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)triazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-piperidin-4-yl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)triazole-4-carboxamide;hydrochloride
PubChem CID119761004
Molecular FormulaC18H24ClN5O2
Molecular Weight377.88 g/mol
Exact Mass377.16
IUPAC Name1-piperidin-4-yl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)triazole-4-carboxamide;hydrochloride
SMILESCl.O=C(NC1CCCOc2ccccc21)c1cn(C2CCNCC2)nn1
InChIInChI=1S/C18H23N5O2.ClH/c24-18(16-12-23(22-21-16)13-7-9-19-10-8-13)20-15-5-3-11-25-17-6-2-1-4-14(15)17;/h1-2,4,6,12-13,15,19H,3,5,7-11H2,(H,20,24);1H
InChIKeyLRVBWOGDPSRNMD-UHFFFAOYSA-N
XLogP2.27
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.88
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-piperidin-4-yl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)triazole-4-carboxamide;hydrochloride with MolForge

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Related Compounds

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CID 79523656
2,3-dihydro-1,4-benzoxazin-4-yl-(1-piperidin-4-yltriazol-4-yl)methanone
CID 119730672
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119697730
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CID 119727343
N-(3-anilinocyclobutyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 167792374
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119697525
N-(2-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119670454
N-[1-(2-methoxyphenyl)-2-oxopyrrolidin-3-yl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119814008
N-(2-chlorophenyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 63282984
N-(4-aminocyclohexyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 63284768
N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119802728

Frequently Asked Questions

What is the IUPAC name of 1-piperidin-4-yl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)triazole-4-carboxamide;hydrochloride?
The IUPAC name of 1-piperidin-4-yl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)triazole-4-carboxamide;hydrochloride (CID 119761004) is 1-piperidin-4-yl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)triazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-piperidin-4-yl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)triazole-4-carboxamide;hydrochloride?
The canonical SMILES for 1-piperidin-4-yl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)triazole-4-carboxamide;hydrochloride is Cl.O=C(NC1CCCOc2ccccc21)c1cn(C2CCNCC2)nn1.
What is the InChIKey of 1-piperidin-4-yl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)triazole-4-carboxamide;hydrochloride?
The InChIKey is LRVBWOGDPSRNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2.ClH/c24-18(16-12-23(22-21-16)13-7-9-19-10-8-13)20-15-5-3-11-25-17-6-2-1-4-14(15)17;/h1-2,4,6,12-13,15,19H,3,5,7-11H2,(H,20,24);1H.
What are the key properties of 1-piperidin-4-yl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)triazole-4-carboxamide;hydrochloride?
1-piperidin-4-yl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)triazole-4-carboxamide;hydrochloride has a molecular weight of 377.88 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperidin-4-yl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)triazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119761004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).