(E)-N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

C30H31N3O2S — CID 6169879

About (E)-N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

(E)-N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 6169879) has the molecular formula C30H31N3O2S and a molecular weight of 497.66 g/mol. Its IUPAC name is (E)-N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
• PubChem CID: 6169879
• Molecular Formula: C30H31N3O2S
• Molecular Weight: 497.66 g/mol
• Exact Mass: 497.21
• IUPAC Name: (E)-N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
• SMILES: CCC(C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)/C=C/c4ccc(C(C)C)cc4)cc3)nc2c1
• InChI: InChI=1S/C30H31N3O2S/c1-5-20(4)24-13-16-27-26(18-24)32-29(35-27)23-11-14-25(15-12-23)31-30(36)33-28(34)17-8-21-6-9-22(10-7-21)19(2)3/h6-20H,5H2,1-4H3,(H2,31,33,34,36)/b17-8+
• InChIKey: LWEBXBGIYJVFIR-CAOOACKPSA-N
• XLogP: 7.66
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.66
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?

The IUPAC name of (E)-N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 6169879) is (E)-N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is CCC(C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)/C=C/c4ccc(C(C)C)cc4)cc3)nc2c1.

What is the InChIKey of (E)-N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?

The InChIKey is LWEBXBGIYJVFIR-CAOOACKPSA-N. The full InChI is InChI=1S/C30H31N3O2S/c1-5-20(4)24-13-16-27-26(18-24)32-29(35-27)23-11-14-25(15-12-23)31-30(36)33-28(34)17-8-21-6-9-22(10-7-21)19(2)3/h6-20H,5H2,1-4H3,(H2,31,33,34,36)/b17-8+.

What are the key properties of (E)-N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?

(E)-N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 497.66 g/mol, XLogP of 7.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 6169879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).