4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-(4-methylcyclohexen-1-yl)cyclohex-3-en-1-yl]methyl]benzamide

C32H35N3O2 — CID 25152790

IUPAC4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-(4-methylcyclohexen-1-yl)cyclohex-3-en-1-yl]methyl]benzamide
SMILESCC1CC=C(C2=CCC(CNC(=O)c3ccc(-c4nc5cc(C#N)cc(C(C)C)c5o4)cc3)CC2)CC1
InChIInChI=1S/C32H35N3O2/c1-20(2)28-16-23(18-33)17-29-30(28)37-32(35-29)27-14-12-26(13-15-27)31(36)34-19-22-6-10-25(11-7-22)24-8-4-21(3)5-9-24/h8,10,12-17,20-22H,4-7,9,11,19H2,1-3H3,(H,34,36)
InChIKeyOSWHBFGEYRTZFX-UHFFFAOYSA-N
MW493.65 g/mol
LogP7.69
Rot. Bonds6

About 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-(4-methylcyclohexen-1-yl)cyclohex-3-en-1-yl]methyl]benzamide

4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-(4-methylcyclohexen-1-yl)cyclohex-3-en-1-yl]methyl]benzamide (PubChem CID 25152790) has the molecular formula C32H35N3O2 and a molecular weight of 493.65 g/mol. Its IUPAC name is 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-(4-methylcyclohexen-1-yl)cyclohex-3-en-1-yl]methyl]benzamide.

Molecular Properties

Compound Name4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-(4-methylcyclohexen-1-yl)cyclohex-3-en-1-yl]methyl]benzamide
PubChem CID25152790
Molecular FormulaC32H35N3O2
Molecular Weight493.65 g/mol
Exact Mass493.27
IUPAC Name4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-(4-methylcyclohexen-1-yl)cyclohex-3-en-1-yl]methyl]benzamide
SMILESCC1CC=C(C2=CCC(CNC(=O)c3ccc(-c4nc5cc(C#N)cc(C(C)C)c5o4)cc3)CC2)CC1
InChIInChI=1S/C32H35N3O2/c1-20(2)28-16-23(18-33)17-29-30(28)37-32(35-29)27-14-12-26(13-15-27)31(36)34-19-22-6-10-25(11-7-22)24-8-4-21(3)5-9-24/h8,10,12-17,20-22H,4-7,9,11,19H2,1-3H3,(H,34,36)
InChIKeyOSWHBFGEYRTZFX-UHFFFAOYSA-N
XLogP7.69
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-(4-methylcyclohexen-1-yl)cyclohex-3-en-1-yl]methyl]benzamide?
The IUPAC name of 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-(4-methylcyclohexen-1-yl)cyclohex-3-en-1-yl]methyl]benzamide (CID 25152790) is 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-(4-methylcyclohexen-1-yl)cyclohex-3-en-1-yl]methyl]benzamide.
What is the SMILES notation for 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-(4-methylcyclohexen-1-yl)cyclohex-3-en-1-yl]methyl]benzamide?
The canonical SMILES for 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-(4-methylcyclohexen-1-yl)cyclohex-3-en-1-yl]methyl]benzamide is CC1CC=C(C2=CCC(CNC(=O)c3ccc(-c4nc5cc(C#N)cc(C(C)C)c5o4)cc3)CC2)CC1.
What is the InChIKey of 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-(4-methylcyclohexen-1-yl)cyclohex-3-en-1-yl]methyl]benzamide?
The InChIKey is OSWHBFGEYRTZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O2/c1-20(2)28-16-23(18-33)17-29-30(28)37-32(35-29)27-14-12-26(13-15-27)31(36)34-19-22-6-10-25(11-7-22)24-8-4-21(3)5-9-24/h8,10,12-17,20-22H,4-7,9,11,19H2,1-3H3,(H,34,36).
What are the key properties of 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-(4-methylcyclohexen-1-yl)cyclohex-3-en-1-yl]methyl]benzamide?
4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-(4-methylcyclohexen-1-yl)cyclohex-3-en-1-yl]methyl]benzamide has a molecular weight of 493.65 g/mol, XLogP of 7.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-(4-methylcyclohexen-1-yl)cyclohex-3-en-1-yl]methyl]benzamide is sourced from PubChem (CID 25152790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).