4-(1,3-benzoxazol-2-yl)-N-methylbenzamide;N-(1-hydroxy-2-methylpropan-2-yl)formamide;methylcyclopentane

C26H35N3O4 — CID 144627040

IUPAC4-(1,3-benzoxazol-2-yl)-N-methylbenzamide;N-(1-hydroxy-2-methylpropan-2-yl)formamide;methylcyclopentane
SMILESCC(C)(CO)NC=O.CC1CCCC1.CNC(=O)c1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C15H12N2O2.C6H12.C5H11NO2/c1-16-14(18)10-6-8-11(9-7-10)15-17-12-4-2-3-5-13(12)19-15;1-6-4-2-3-5-6;1-5(2,3-7)6-4-8/h2-9H,1H3,(H,16,18);6H,2-5H2,1H3;4,7H,3H2,1-2H3,(H,6,8)
InChIKeyLCMSBCYEMFJVAW-UHFFFAOYSA-N
MW453.58 g/mol
LogP4.55
Rot. Bonds5

About 4-(1,3-benzoxazol-2-yl)-N-methylbenzamide;N-(1-hydroxy-2-methylpropan-2-yl)formamide;methylcyclopentane

4-(1,3-benzoxazol-2-yl)-N-methylbenzamide;N-(1-hydroxy-2-methylpropan-2-yl)formamide;methylcyclopentane (PubChem CID 144627040) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-yl)-N-methylbenzamide;N-(1-hydroxy-2-methylpropan-2-yl)formamide;methylcyclopentane.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-yl)-N-methylbenzamide;N-(1-hydroxy-2-methylpropan-2-yl)formamide;methylcyclopentane
PubChem CID144627040
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Name4-(1,3-benzoxazol-2-yl)-N-methylbenzamide;N-(1-hydroxy-2-methylpropan-2-yl)formamide;methylcyclopentane
SMILESCC(C)(CO)NC=O.CC1CCCC1.CNC(=O)c1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C15H12N2O2.C6H12.C5H11NO2/c1-16-14(18)10-6-8-11(9-7-10)15-17-12-4-2-3-5-13(12)19-15;1-6-4-2-3-5-6;1-5(2,3-7)6-4-8/h2-9H,1H3,(H,16,18);6H,2-5H2,1H3;4,7H,3H2,1-2H3,(H,6,8)
InChIKeyLCMSBCYEMFJVAW-UHFFFAOYSA-N
XLogP4.55
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-acetamidopropanamide;4-(1,3-benzoxazol-2-yl)-N-methylbenzamide;cyclopentane
CID 144760280
N-[3-[amino-[(Z)-2-amino-1-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]amino]cyclopentyl]formamide
CID 154652917
[4-(1,3-benzoxazol-2-yl)phenyl]-piperidin-1-ylmethanone
CID 50849559
N-[4-(1,3-benzoxazol-2-yl)phenyl]cyclohexanecarboxamide
CID 777186
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-4-methoxybenzamide
CID 17100815
N-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide
CID 762785
4-(1,3-benzoxazol-2-yl)-N-methyl-N-[(1R)-3-(propan-2-ylcarbamoyl)cyclopentyl]benzamide
CID 122576366
4-(acetamidomethyl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]benzamide
CID 46691878
N-(2-aminosulfanylphenyl)sulfanyl-4-(1,3-benzoxazol-2-yl)benzamide
CID 143805962
N-[4-(1,3-benzoxazol-2-yl)phenyl]sulfinamoyl-4-methylbenzamide
CID 171987601
N-[(1S,3R)-3-[[2-[4-(1,3-benzoxazol-2-yl)phenyl]-2-oxoethyl]-methylamino]cyclopentyl]-2-methylpropanamide
CID 144760209
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 41489399

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-yl)-N-methylbenzamide;N-(1-hydroxy-2-methylpropan-2-yl)formamide;methylcyclopentane?
The IUPAC name of 4-(1,3-benzoxazol-2-yl)-N-methylbenzamide;N-(1-hydroxy-2-methylpropan-2-yl)formamide;methylcyclopentane (CID 144627040) is 4-(1,3-benzoxazol-2-yl)-N-methylbenzamide;N-(1-hydroxy-2-methylpropan-2-yl)formamide;methylcyclopentane.
What is the SMILES notation for 4-(1,3-benzoxazol-2-yl)-N-methylbenzamide;N-(1-hydroxy-2-methylpropan-2-yl)formamide;methylcyclopentane?
The canonical SMILES for 4-(1,3-benzoxazol-2-yl)-N-methylbenzamide;N-(1-hydroxy-2-methylpropan-2-yl)formamide;methylcyclopentane is CC(C)(CO)NC=O.CC1CCCC1.CNC(=O)c1ccc(-c2nc3ccccc3o2)cc1.
What is the InChIKey of 4-(1,3-benzoxazol-2-yl)-N-methylbenzamide;N-(1-hydroxy-2-methylpropan-2-yl)formamide;methylcyclopentane?
The InChIKey is LCMSBCYEMFJVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2.C6H12.C5H11NO2/c1-16-14(18)10-6-8-11(9-7-10)15-17-12-4-2-3-5-13(12)19-15;1-6-4-2-3-5-6;1-5(2,3-7)6-4-8/h2-9H,1H3,(H,16,18);6H,2-5H2,1H3;4,7H,3H2,1-2H3,(H,6,8).
What are the key properties of 4-(1,3-benzoxazol-2-yl)-N-methylbenzamide;N-(1-hydroxy-2-methylpropan-2-yl)formamide;methylcyclopentane?
4-(1,3-benzoxazol-2-yl)-N-methylbenzamide;N-(1-hydroxy-2-methylpropan-2-yl)formamide;methylcyclopentane has a molecular weight of 453.58 g/mol, XLogP of 4.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-yl)-N-methylbenzamide;N-(1-hydroxy-2-methylpropan-2-yl)formamide;methylcyclopentane is sourced from PubChem (CID 144627040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).