4-[(3S,4R)-4-[3-(1,2,4-triazol-1-yl)propanoylamino]oxan-3-yl]oxybenzamide

C17H21N5O4 — CID 91781430

IUPAC4-[(3S,4R)-4-[3-(1,2,4-triazol-1-yl)propanoylamino]oxan-3-yl]oxybenzamide
SMILESNC(=O)c1ccc(O[C@@H]2COCC[C@H]2NC(=O)CCn2cncn2)cc1
InChIInChI=1S/C17H21N5O4/c18-17(24)12-1-3-13(4-2-12)26-15-9-25-8-6-14(15)21-16(23)5-7-22-11-19-10-20-22/h1-4,10-11,14-15H,5-9H2,(H2,18,24)(H,21,23)/t14-,15-/m1/s1
InChIKeyHGSOEMPYKPRTRL-HUUCEWRRSA-N
MW359.39 g/mol
LogP0.12
Rot. Bonds7

About 4-[(3S,4R)-4-[3-(1,2,4-triazol-1-yl)propanoylamino]oxan-3-yl]oxybenzamide

4-[(3S,4R)-4-[3-(1,2,4-triazol-1-yl)propanoylamino]oxan-3-yl]oxybenzamide (PubChem CID 91781430) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is 4-[(3S,4R)-4-[3-(1,2,4-triazol-1-yl)propanoylamino]oxan-3-yl]oxybenzamide.

Molecular Properties

Compound Name4-[(3S,4R)-4-[3-(1,2,4-triazol-1-yl)propanoylamino]oxan-3-yl]oxybenzamide
PubChem CID91781430
Molecular FormulaC17H21N5O4
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC Name4-[(3S,4R)-4-[3-(1,2,4-triazol-1-yl)propanoylamino]oxan-3-yl]oxybenzamide
SMILESNC(=O)c1ccc(O[C@@H]2COCC[C@H]2NC(=O)CCn2cncn2)cc1
InChIInChI=1S/C17H21N5O4/c18-17(24)12-1-3-13(4-2-12)26-15-9-25-8-6-14(15)21-16(23)5-7-22-11-19-10-20-22/h1-4,10-11,14-15H,5-9H2,(H2,18,24)(H,21,23)/t14-,15-/m1/s1
InChIKeyHGSOEMPYKPRTRL-HUUCEWRRSA-N
XLogP0.12
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-4-[3-(1,2,4-triazol-1-yl)propanoylamino]oxan-3-yl]oxybenzamide?
The IUPAC name of 4-[(3S,4R)-4-[3-(1,2,4-triazol-1-yl)propanoylamino]oxan-3-yl]oxybenzamide (CID 91781430) is 4-[(3S,4R)-4-[3-(1,2,4-triazol-1-yl)propanoylamino]oxan-3-yl]oxybenzamide.
What is the SMILES notation for 4-[(3S,4R)-4-[3-(1,2,4-triazol-1-yl)propanoylamino]oxan-3-yl]oxybenzamide?
The canonical SMILES for 4-[(3S,4R)-4-[3-(1,2,4-triazol-1-yl)propanoylamino]oxan-3-yl]oxybenzamide is NC(=O)c1ccc(O[C@@H]2COCC[C@H]2NC(=O)CCn2cncn2)cc1.
What is the InChIKey of 4-[(3S,4R)-4-[3-(1,2,4-triazol-1-yl)propanoylamino]oxan-3-yl]oxybenzamide?
The InChIKey is HGSOEMPYKPRTRL-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H21N5O4/c18-17(24)12-1-3-13(4-2-12)26-15-9-25-8-6-14(15)21-16(23)5-7-22-11-19-10-20-22/h1-4,10-11,14-15H,5-9H2,(H2,18,24)(H,21,23)/t14-,15-/m1/s1.
What are the key properties of 4-[(3S,4R)-4-[3-(1,2,4-triazol-1-yl)propanoylamino]oxan-3-yl]oxybenzamide?
4-[(3S,4R)-4-[3-(1,2,4-triazol-1-yl)propanoylamino]oxan-3-yl]oxybenzamide has a molecular weight of 359.39 g/mol, XLogP of 0.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-4-[3-(1,2,4-triazol-1-yl)propanoylamino]oxan-3-yl]oxybenzamide is sourced from PubChem (CID 91781430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).