N-[(3R)-1-(methylamino)-1-oxohexan-3-yl]-4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)benzamide

C16H21N5O3 — CID 166428138

IUPACN-[(3R)-1-(methylamino)-1-oxohexan-3-yl]-4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)benzamide
SMILESCCC[C@H](CC(=O)NC)NC(=O)c1ccc(-c2n[nH]c(=O)[nH]2)cc1
InChIInChI=1S/C16H21N5O3/c1-3-4-12(9-13(22)17-2)18-15(23)11-7-5-10(6-8-11)14-19-16(24)21-20-14/h5-8,12H,3-4,9H2,1-2H3,(H,17,22)(H,18,23)(H2,19,20,21,24)/t12-/m1/s1
InChIKeyPGSDEBFAEKTJON-GFCCVEGCSA-N
MW331.38 g/mol
LogP0.80
Rot. Bonds7

About N-[(3R)-1-(methylamino)-1-oxohexan-3-yl]-4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)benzamide

N-[(3R)-1-(methylamino)-1-oxohexan-3-yl]-4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)benzamide (PubChem CID 166428138) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is N-[(3R)-1-(methylamino)-1-oxohexan-3-yl]-4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)benzamide.

Molecular Properties

Compound NameN-[(3R)-1-(methylamino)-1-oxohexan-3-yl]-4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)benzamide
PubChem CID166428138
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC NameN-[(3R)-1-(methylamino)-1-oxohexan-3-yl]-4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)benzamide
SMILESCCC[C@H](CC(=O)NC)NC(=O)c1ccc(-c2n[nH]c(=O)[nH]2)cc1
InChIInChI=1S/C16H21N5O3/c1-3-4-12(9-13(22)17-2)18-15(23)11-7-5-10(6-8-11)14-19-16(24)21-20-14/h5-8,12H,3-4,9H2,1-2H3,(H,17,22)(H,18,23)(H2,19,20,21,24)/t12-/m1/s1
InChIKeyPGSDEBFAEKTJON-GFCCVEGCSA-N
XLogP0.80
TPSA119.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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2-[4-[(4-fluorobenzoyl)amino]phenyl]-N-hexan-3-yl-3H-benzimidazole-5-carboxamide
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N-(1,3-dihydroxypropan-2-yl)-4-[4-[(1R)-1-hydroxybutyl]phenyl]benzamide
CID 126425192
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CID 102712434
(2R)-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 126627406
3-[(2-chloropyridine-4-carbonyl)amino]hexanoic acid
CID 103925925
3-[(4-chloro-3-fluorobenzoyl)amino]hexanoic acid
CID 106703685

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-(methylamino)-1-oxohexan-3-yl]-4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)benzamide?
The IUPAC name of N-[(3R)-1-(methylamino)-1-oxohexan-3-yl]-4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)benzamide (CID 166428138) is N-[(3R)-1-(methylamino)-1-oxohexan-3-yl]-4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)benzamide.
What is the SMILES notation for N-[(3R)-1-(methylamino)-1-oxohexan-3-yl]-4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)benzamide?
The canonical SMILES for N-[(3R)-1-(methylamino)-1-oxohexan-3-yl]-4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)benzamide is CCC[C@H](CC(=O)NC)NC(=O)c1ccc(-c2n[nH]c(=O)[nH]2)cc1.
What is the InChIKey of N-[(3R)-1-(methylamino)-1-oxohexan-3-yl]-4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)benzamide?
The InChIKey is PGSDEBFAEKTJON-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-3-4-12(9-13(22)17-2)18-15(23)11-7-5-10(6-8-11)14-19-16(24)21-20-14/h5-8,12H,3-4,9H2,1-2H3,(H,17,22)(H,18,23)(H2,19,20,21,24)/t12-/m1/s1.
What are the key properties of N-[(3R)-1-(methylamino)-1-oxohexan-3-yl]-4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)benzamide?
N-[(3R)-1-(methylamino)-1-oxohexan-3-yl]-4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)benzamide has a molecular weight of 331.38 g/mol, XLogP of 0.80, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-(methylamino)-1-oxohexan-3-yl]-4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)benzamide is sourced from PubChem (CID 166428138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).