N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]cyclopentanecarboxamide

C17H22N4O2 — CID 95791854

IUPACN-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]cyclopentanecarboxamide
SMILESCC[C@@H](Cn1nnc2ccccc2c1=O)NC(=O)C1CCCC1
InChIInChI=1S/C17H22N4O2/c1-2-13(18-16(22)12-7-3-4-8-12)11-21-17(23)14-9-5-6-10-15(14)19-20-21/h5-6,9-10,12-13H,2-4,7-8,11H2,1H3,(H,18,22)/t13-/m0/s1
InChIKeyPQTWTEGEVYHFMN-ZDUSSCGKSA-N
MW314.39 g/mol
LogP1.88
Rot. Bonds5

About N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]cyclopentanecarboxamide

N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]cyclopentanecarboxamide (PubChem CID 95791854) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]cyclopentanecarboxamide
PubChem CID95791854
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC NameN-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]cyclopentanecarboxamide
SMILESCC[C@@H](Cn1nnc2ccccc2c1=O)NC(=O)C1CCCC1
InChIInChI=1S/C17H22N4O2/c1-2-13(18-16(22)12-7-3-4-8-12)11-21-17(23)14-9-5-6-10-15(14)19-20-21/h5-6,9-10,12-13H,2-4,7-8,11H2,1H3,(H,18,22)/t13-/m0/s1
InChIKeyPQTWTEGEVYHFMN-ZDUSSCGKSA-N
XLogP1.88
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]cyclobutanecarboxamide
CID 16671373
N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]propanamide
CID 92587836
1-benzyl-3-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]urea
CID 92702106
2-(4-fluorophenyl)-N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]acetamide
CID 95791852
1-(2-fluorophenyl)-3-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]urea
CID 92702102
1-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]-3-(2-phenylphenyl)urea
CID 92702096
(2S)-3-methyl-2-[[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoic acid
CID 7741818
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
N-[(1R)-1-cyclopropylethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 8879308
N-[(2S)-1-(benzotriazol-1-yl)propan-2-yl]cyclopropanecarboxamide
CID 16671536
N-[(2S)-5-methylhexan-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 8879393
N-(5-methylhexan-2-yl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 78812534

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]cyclopentanecarboxamide?
The IUPAC name of N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]cyclopentanecarboxamide (CID 95791854) is N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]cyclopentanecarboxamide.
What is the SMILES notation for N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]cyclopentanecarboxamide?
The canonical SMILES for N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]cyclopentanecarboxamide is CC[C@@H](Cn1nnc2ccccc2c1=O)NC(=O)C1CCCC1.
What is the InChIKey of N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]cyclopentanecarboxamide?
The InChIKey is PQTWTEGEVYHFMN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-2-13(18-16(22)12-7-3-4-8-12)11-21-17(23)14-9-5-6-10-15(14)19-20-21/h5-6,9-10,12-13H,2-4,7-8,11H2,1H3,(H,18,22)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]cyclopentanecarboxamide?
N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]cyclopentanecarboxamide has a molecular weight of 314.39 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]cyclopentanecarboxamide is sourced from PubChem (CID 95791854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).