N-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide

C29H31N3O3S — CID 28873701

About N-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide

N-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide (PubChem CID 28873701) has the molecular formula C29H31N3O3S and a molecular weight of 501.65 g/mol. Its IUPAC name is N-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide.

Molecular Properties

• Compound Name: N-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
• PubChem CID: 28873701
• Molecular Formula: C29H31N3O3S
• Molecular Weight: 501.65 g/mol
• Exact Mass: 501.21
• IUPAC Name: N-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
• SMILES: CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccc(OCC(C)C)c4)cc3)nc2c1
• InChI: InChI=1S/C29H31N3O3S/c1-5-19(4)21-11-14-26-25(16-21)31-28(35-26)20-9-12-23(13-10-20)30-29(36)32-27(33)22-7-6-8-24(15-22)34-17-18(2)3/h6-16,18-19H,5,17H2,1-4H3,(H2,30,32,33,36)/t19-/m1/s1
• InChIKey: VAWMXGBTBMWDBB-LJQANCHMSA-N
• XLogP: 7.17
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.65
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide?

The IUPAC name of N-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide (CID 28873701) is N-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide.

What is the SMILES notation for N-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide?

The canonical SMILES for N-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide is CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccc(OCC(C)C)c4)cc3)nc2c1.

What is the InChIKey of N-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide?

The InChIKey is VAWMXGBTBMWDBB-LJQANCHMSA-N. The full InChI is InChI=1S/C29H31N3O3S/c1-5-19(4)21-11-14-26-25(16-21)31-28(35-26)20-9-12-23(13-10-20)30-29(36)32-27(33)22-7-6-8-24(15-22)34-17-18(2)3/h6-16,18-19H,5,17H2,1-4H3,(H2,30,32,33,36)/t19-/m1/s1.

What are the key properties of N-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide?

N-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide has a molecular weight of 501.65 g/mol, XLogP of 7.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide is sourced from PubChem (CID 28873701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).