4-(5-amino-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-(3-cyclohexylpropanoyl)morpholin-2-yl]methyl]benzamide

C31H40N4O4 — CID 89221730

IUPAC4-(5-amino-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-(3-cyclohexylpropanoyl)morpholin-2-yl]methyl]benzamide
SMILESCC(C)c1cc(N)cc2nc(-c3ccc(C(=O)NCC4CN(C(=O)CCC5CCCCC5)CCO4)cc3)oc12
InChIInChI=1S/C31H40N4O4/c1-20(2)26-16-24(32)17-27-29(26)39-31(34-27)23-11-9-22(10-12-23)30(37)33-18-25-19-35(14-15-38-25)28(36)13-8-21-6-4-3-5-7-21/h9-12,16-17,20-21,25H,3-8,13-15,18-19,32H2,1-2H3,(H,33,37)
InChIKeyBCFGDOFHUPISLY-UHFFFAOYSA-N
MW532.69 g/mol
LogP5.52
Rot. Bonds8

About 4-(5-amino-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-(3-cyclohexylpropanoyl)morpholin-2-yl]methyl]benzamide

4-(5-amino-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-(3-cyclohexylpropanoyl)morpholin-2-yl]methyl]benzamide (PubChem CID 89221730) has the molecular formula C31H40N4O4 and a molecular weight of 532.69 g/mol. Its IUPAC name is 4-(5-amino-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-(3-cyclohexylpropanoyl)morpholin-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-(5-amino-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-(3-cyclohexylpropanoyl)morpholin-2-yl]methyl]benzamide
PubChem CID89221730
Molecular FormulaC31H40N4O4
Molecular Weight532.69 g/mol
Exact Mass532.30
IUPAC Name4-(5-amino-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-(3-cyclohexylpropanoyl)morpholin-2-yl]methyl]benzamide
SMILESCC(C)c1cc(N)cc2nc(-c3ccc(C(=O)NCC4CN(C(=O)CCC5CCCCC5)CCO4)cc3)oc12
InChIInChI=1S/C31H40N4O4/c1-20(2)26-16-24(32)17-27-29(26)39-31(34-27)23-11-9-22(10-12-23)30(37)33-18-25-19-35(14-15-38-25)28(36)13-8-21-6-4-3-5-7-21/h9-12,16-17,20-21,25H,3-8,13-15,18-19,32H2,1-2H3,(H,33,37)
InChIKeyBCFGDOFHUPISLY-UHFFFAOYSA-N
XLogP5.52
TPSA110.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.69
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-(3-cyclohexylpropanoyl)morpholin-2-yl]methyl]benzamide?
The IUPAC name of 4-(5-amino-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-(3-cyclohexylpropanoyl)morpholin-2-yl]methyl]benzamide (CID 89221730) is 4-(5-amino-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-(3-cyclohexylpropanoyl)morpholin-2-yl]methyl]benzamide.
What is the SMILES notation for 4-(5-amino-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-(3-cyclohexylpropanoyl)morpholin-2-yl]methyl]benzamide?
The canonical SMILES for 4-(5-amino-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-(3-cyclohexylpropanoyl)morpholin-2-yl]methyl]benzamide is CC(C)c1cc(N)cc2nc(-c3ccc(C(=O)NCC4CN(C(=O)CCC5CCCCC5)CCO4)cc3)oc12.
What is the InChIKey of 4-(5-amino-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-(3-cyclohexylpropanoyl)morpholin-2-yl]methyl]benzamide?
The InChIKey is BCFGDOFHUPISLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O4/c1-20(2)26-16-24(32)17-27-29(26)39-31(34-27)23-11-9-22(10-12-23)30(37)33-18-25-19-35(14-15-38-25)28(36)13-8-21-6-4-3-5-7-21/h9-12,16-17,20-21,25H,3-8,13-15,18-19,32H2,1-2H3,(H,33,37).
What are the key properties of 4-(5-amino-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-(3-cyclohexylpropanoyl)morpholin-2-yl]methyl]benzamide?
4-(5-amino-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-(3-cyclohexylpropanoyl)morpholin-2-yl]methyl]benzamide has a molecular weight of 532.69 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-(3-cyclohexylpropanoyl)morpholin-2-yl]methyl]benzamide is sourced from PubChem (CID 89221730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).