1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-one

C31H32N4O2 — CID 159190455

IUPAC1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-one
SMILES[C-]#[N+]c1cc(C(C)C)c2oc(-c3ccc(CC(=O)CN4CCN(c5ccc(C)cc5)CC4)cc3)nc2c1
InChIInChI=1S/C31H32N4O2/c1-21(2)28-18-25(32-4)19-29-30(28)37-31(33-29)24-9-7-23(8-10-24)17-27(36)20-34-13-15-35(16-14-34)26-11-5-22(3)6-12-26/h5-12,18-19,21H,13-17,20H2,1-3H3
InChIKeyPUSPMDIARPDEQH-UHFFFAOYSA-N
MW492.62 g/mol
LogP6.41
Rot. Bonds7

About 1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-one

1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-one (PubChem CID 159190455) has the molecular formula C31H32N4O2 and a molecular weight of 492.62 g/mol. Its IUPAC name is 1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-one
PubChem CID159190455
Molecular FormulaC31H32N4O2
Molecular Weight492.62 g/mol
Exact Mass492.25
IUPAC Name1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-one
SMILES[C-]#[N+]c1cc(C(C)C)c2oc(-c3ccc(CC(=O)CN4CCN(c5ccc(C)cc5)CC4)cc3)nc2c1
InChIInChI=1S/C31H32N4O2/c1-21(2)28-18-25(32-4)19-29-30(28)37-31(33-29)24-9-7-23(8-10-24)17-27(36)20-34-13-15-35(16-14-34)26-11-5-22(3)6-12-26/h5-12,18-19,21H,13-17,20H2,1-3H3
InChIKeyPUSPMDIARPDEQH-UHFFFAOYSA-N
XLogP6.41
TPSA53.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-one?
The IUPAC name of 1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-one (CID 159190455) is 1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-one.
What is the SMILES notation for 1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-one?
The canonical SMILES for 1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-one is [C-]#[N+]c1cc(C(C)C)c2oc(-c3ccc(CC(=O)CN4CCN(c5ccc(C)cc5)CC4)cc3)nc2c1.
What is the InChIKey of 1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-one?
The InChIKey is PUSPMDIARPDEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O2/c1-21(2)28-18-25(32-4)19-29-30(28)37-31(33-29)24-9-7-23(8-10-24)17-27(36)20-34-13-15-35(16-14-34)26-11-5-22(3)6-12-26/h5-12,18-19,21H,13-17,20H2,1-3H3.
What are the key properties of 1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-one?
1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-one has a molecular weight of 492.62 g/mol, XLogP of 6.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-one is sourced from PubChem (CID 159190455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).