N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide

C30H27N3O3S — CID 28873732

About N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide

N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide (PubChem CID 28873732) has the molecular formula C30H27N3O3S and a molecular weight of 509.63 g/mol. Its IUPAC name is N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
• PubChem CID: 28873732
• Molecular Formula: C30H27N3O3S
• Molecular Weight: 509.63 g/mol
• Exact Mass: 509.18
• IUPAC Name: N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
• SMILES: CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cc5ccccc5cc4OC)cc3)nc2c1
• InChI: InChI=1S/C30H27N3O3S/c1-4-18(2)20-11-14-26-25(16-20)32-29(36-26)19-9-12-23(13-10-19)31-30(37)33-28(34)24-15-21-7-5-6-8-22(21)17-27(24)35-3/h5-18H,4H2,1-3H3,(H2,31,33,34,37)/t18-/m0/s1
• InChIKey: PHRPKCBQBXZHSV-SFHVURJKSA-N
• XLogP: 7.30
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.63
LogP ≤ 5	7.30
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-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide?

The IUPAC name of N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide (CID 28873732) is N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide.

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

The canonical SMILES for N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide is CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cc5ccccc5cc4OC)cc3)nc2c1.

What is the InChIKey of N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide?

The InChIKey is PHRPKCBQBXZHSV-SFHVURJKSA-N. The full InChI is InChI=1S/C30H27N3O3S/c1-4-18(2)20-11-14-26-25(16-20)32-29(36-26)19-9-12-23(13-10-19)31-30(37)33-28(34)24-15-21-7-5-6-8-22(21)17-27(24)35-3/h5-18H,4H2,1-3H3,(H2,31,33,34,37)/t18-/m0/s1.

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

N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide has a molecular weight of 509.63 g/mol, XLogP of 7.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 28873732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).