4-(2-oxo-1,3-benzoxazol-3-yl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide

C21H21N5O3 — CID 18132322

IUPAC4-(2-oxo-1,3-benzoxazol-3-yl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide
SMILESO=C(CCCn1c(=O)oc2ccccc21)NCc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C21H21N5O3/c27-20(6-3-11-26-18-4-1-2-5-19(18)29-21(26)28)23-12-16-7-9-17(10-8-16)13-25-15-22-14-24-25/h1-2,4-5,7-10,14-15H,3,6,11-13H2,(H,23,27)
InChIKeyYIJKOJKKSSRCEH-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.33
Rot. Bonds8

About 4-(2-oxo-1,3-benzoxazol-3-yl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide

4-(2-oxo-1,3-benzoxazol-3-yl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide (PubChem CID 18132322) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 4-(2-oxo-1,3-benzoxazol-3-yl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name4-(2-oxo-1,3-benzoxazol-3-yl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide
PubChem CID18132322
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name4-(2-oxo-1,3-benzoxazol-3-yl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide
SMILESO=C(CCCn1c(=O)oc2ccccc21)NCc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C21H21N5O3/c27-20(6-3-11-26-18-4-1-2-5-19(18)29-21(26)28)23-12-16-7-9-17(10-8-16)13-25-15-22-14-24-25/h1-2,4-5,7-10,14-15H,3,6,11-13H2,(H,23,27)
InChIKeyYIJKOJKKSSRCEH-UHFFFAOYSA-N
XLogP2.33
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(2-oxo-1,3-benzoxazol-3-yl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide with MolForge

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Related Compounds

4-(2-oxo-1,3-benzoxazol-3-yl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]butanamide
CID 55729558
2-(2-oxo-1,3-benzoxazol-3-yl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propanamide
CID 18143050
N-[[4-(methylsulfamoyl)phenyl]methyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 46454589
3-(2-oxo-3-propylbenzimidazol-1-yl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propanamide
CID 18132525
N-[[4-(4-fluorophenoxy)phenyl]methyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 24514497
N-[(4-cyanophenyl)methyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 52571612
4-(2-oxo-1,3-benzoxazol-3-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butanamide
CID 9021135
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide
CID 17479328
N-[(4-chlorophenyl)methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 3346299
N-butyl-4-[[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]methyl]benzamide
CID 86986290
N-[(3-methoxy-4-propoxyphenyl)methyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 46425090
N-[(4-butoxy-3-methoxyphenyl)methyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 39971590

Frequently Asked Questions

What is the IUPAC name of 4-(2-oxo-1,3-benzoxazol-3-yl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide?
The IUPAC name of 4-(2-oxo-1,3-benzoxazol-3-yl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide (CID 18132322) is 4-(2-oxo-1,3-benzoxazol-3-yl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide.
What is the SMILES notation for 4-(2-oxo-1,3-benzoxazol-3-yl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide?
The canonical SMILES for 4-(2-oxo-1,3-benzoxazol-3-yl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide is O=C(CCCn1c(=O)oc2ccccc21)NCc1ccc(Cn2cncn2)cc1.
What is the InChIKey of 4-(2-oxo-1,3-benzoxazol-3-yl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide?
The InChIKey is YIJKOJKKSSRCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c27-20(6-3-11-26-18-4-1-2-5-19(18)29-21(26)28)23-12-16-7-9-17(10-8-16)13-25-15-22-14-24-25/h1-2,4-5,7-10,14-15H,3,6,11-13H2,(H,23,27).
What are the key properties of 4-(2-oxo-1,3-benzoxazol-3-yl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide?
4-(2-oxo-1,3-benzoxazol-3-yl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide has a molecular weight of 391.43 g/mol, XLogP of 2.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxo-1,3-benzoxazol-3-yl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 18132322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).