1-(azepan-4-yl)-N-(1,2-benzoxazol-3-ylmethylsulfonyl)triazole-4-carboxamide

C17H20N6O4S — CID 166402596

IUPAC1-(azepan-4-yl)-N-(1,2-benzoxazol-3-ylmethylsulfonyl)triazole-4-carboxamide
SMILESO=C(NS(=O)(=O)Cc1noc2ccccc12)c1cn(C2CCCNCC2)nn1
InChIInChI=1S/C17H20N6O4S/c24-17(14-10-23(22-19-14)12-4-3-8-18-9-7-12)21-28(25,26)11-15-13-5-1-2-6-16(13)27-20-15/h1-2,5-6,10,12,18H,3-4,7-9,11H2,(H,21,24)
InChIKeyNZMNAXDEQQLEOB-UHFFFAOYSA-N
MW404.45 g/mol
LogP0.99
Rot. Bonds5

About 1-(azepan-4-yl)-N-(1,2-benzoxazol-3-ylmethylsulfonyl)triazole-4-carboxamide

1-(azepan-4-yl)-N-(1,2-benzoxazol-3-ylmethylsulfonyl)triazole-4-carboxamide (PubChem CID 166402596) has the molecular formula C17H20N6O4S and a molecular weight of 404.45 g/mol. Its IUPAC name is 1-(azepan-4-yl)-N-(1,2-benzoxazol-3-ylmethylsulfonyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(azepan-4-yl)-N-(1,2-benzoxazol-3-ylmethylsulfonyl)triazole-4-carboxamide
PubChem CID166402596
Molecular FormulaC17H20N6O4S
Molecular Weight404.45 g/mol
Exact Mass404.13
IUPAC Name1-(azepan-4-yl)-N-(1,2-benzoxazol-3-ylmethylsulfonyl)triazole-4-carboxamide
SMILESO=C(NS(=O)(=O)Cc1noc2ccccc12)c1cn(C2CCCNCC2)nn1
InChIInChI=1S/C17H20N6O4S/c24-17(14-10-23(22-19-14)12-4-3-8-18-9-7-12)21-28(25,26)11-15-13-5-1-2-6-16(13)27-20-15/h1-2,5-6,10,12,18H,3-4,7-9,11H2,(H,21,24)
InChIKeyNZMNAXDEQQLEOB-UHFFFAOYSA-N
XLogP0.99
TPSA132.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonylmethyl)-1,2-benzoxazole
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CID 125118838
1-piperidin-4-yl-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)triazole-4-carboxamide;hydrochloride
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1-piperidin-4-yl-N-(2H-tetrazol-5-ylmethyl)triazole-4-carboxamide
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N-(1,2-oxazol-3-ylmethyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 81170009
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N-(cyclobutylmethyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119724139
N-(1-hydroxypropan-2-yl)-1-piperidin-4-yltriazole-4-carboxamide
CID 63282853
N-(2-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119670454
N-[(4-fluorophenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119675797
N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 63284437

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-4-yl)-N-(1,2-benzoxazol-3-ylmethylsulfonyl)triazole-4-carboxamide?
The IUPAC name of 1-(azepan-4-yl)-N-(1,2-benzoxazol-3-ylmethylsulfonyl)triazole-4-carboxamide (CID 166402596) is 1-(azepan-4-yl)-N-(1,2-benzoxazol-3-ylmethylsulfonyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(azepan-4-yl)-N-(1,2-benzoxazol-3-ylmethylsulfonyl)triazole-4-carboxamide?
The canonical SMILES for 1-(azepan-4-yl)-N-(1,2-benzoxazol-3-ylmethylsulfonyl)triazole-4-carboxamide is O=C(NS(=O)(=O)Cc1noc2ccccc12)c1cn(C2CCCNCC2)nn1.
What is the InChIKey of 1-(azepan-4-yl)-N-(1,2-benzoxazol-3-ylmethylsulfonyl)triazole-4-carboxamide?
The InChIKey is NZMNAXDEQQLEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O4S/c24-17(14-10-23(22-19-14)12-4-3-8-18-9-7-12)21-28(25,26)11-15-13-5-1-2-6-16(13)27-20-15/h1-2,5-6,10,12,18H,3-4,7-9,11H2,(H,21,24).
What are the key properties of 1-(azepan-4-yl)-N-(1,2-benzoxazol-3-ylmethylsulfonyl)triazole-4-carboxamide?
1-(azepan-4-yl)-N-(1,2-benzoxazol-3-ylmethylsulfonyl)triazole-4-carboxamide has a molecular weight of 404.45 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-4-yl)-N-(1,2-benzoxazol-3-ylmethylsulfonyl)triazole-4-carboxamide is sourced from PubChem (CID 166402596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).