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

C27H27N3O3S — CID 40573554

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

N-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide (PubChem CID 40573554) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is N-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
• PubChem CID: 40573554
• Molecular Formula: C27H27N3O3S
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.18
• IUPAC Name: N-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
• SMILES: CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccc(C)c4OC)cc3)nc2c1
• InChI: InChI=1S/C27H27N3O3S/c1-5-16(2)19-11-14-23-22(15-19)29-26(33-23)18-9-12-20(13-10-18)28-27(34)30-25(31)21-8-6-7-17(3)24(21)32-4/h6-16H,5H2,1-4H3,(H2,28,30,31,34)/t16-/m1/s1
• InChIKey: JHVQOLAEMBKSBO-MRXNPFEDSA-N
• XLogP: 6.45
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.60
LogP ≤ 5	6.45
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]-2-methoxy-3-methylbenzamide?

The IUPAC name of N-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide (CID 40573554) is N-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide.

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

The canonical SMILES for N-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide is CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccc(C)c4OC)cc3)nc2c1.

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

The InChIKey is JHVQOLAEMBKSBO-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-5-16(2)19-11-14-23-22(15-19)29-26(33-23)18-9-12-20(13-10-18)28-27(34)30-25(31)21-8-6-7-17(3)24(21)32-4/h6-16H,5H2,1-4H3,(H2,28,30,31,34)/t16-/m1/s1.

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

N-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide has a molecular weight of 473.60 g/mol, XLogP of 6.45, 6 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]-2-methoxy-3-methylbenzamide is sourced from PubChem (CID 40573554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).