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

C29H25N3O2S — CID 28873728

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

N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]naphthalene-2-carboxamide (PubChem CID 28873728) has the molecular formula C29H25N3O2S and a molecular weight of 479.61 g/mol. Its IUPAC name is N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]naphthalene-2-carboxamide
• PubChem CID: 28873728
• Molecular Formula: C29H25N3O2S
• Molecular Weight: 479.61 g/mol
• Exact Mass: 479.17
• IUPAC Name: N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]naphthalene-2-carboxamide
• SMILES: CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc5ccccc5c4)cc3)nc2c1
• InChI: InChI=1S/C29H25N3O2S/c1-3-18(2)21-12-15-26-25(17-21)31-28(34-26)20-10-13-24(14-11-20)30-29(35)32-27(33)23-9-8-19-6-4-5-7-22(19)16-23/h4-18H,3H2,1-2H3,(H2,30,32,33,35)/t18-/m0/s1
• InChIKey: ISFNBZPWFGOURG-SFHVURJKSA-N
• XLogP: 7.29
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.61
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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]naphthalene-2-carboxamide?

The IUPAC name of N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]naphthalene-2-carboxamide (CID 28873728) is N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]naphthalene-2-carboxamide.

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

The canonical SMILES for N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]naphthalene-2-carboxamide is CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc5ccccc5c4)cc3)nc2c1.

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

The InChIKey is ISFNBZPWFGOURG-SFHVURJKSA-N. The full InChI is InChI=1S/C29H25N3O2S/c1-3-18(2)21-12-15-26-25(17-21)31-28(34-26)20-10-13-24(14-11-20)30-29(35)32-27(33)23-9-8-19-6-4-5-7-22(19)16-23/h4-18H,3H2,1-2H3,(H2,30,32,33,35)/t18-/m0/s1.

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

N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]naphthalene-2-carboxamide has a molecular weight of 479.61 g/mol, XLogP of 7.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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]naphthalene-2-carboxamide is sourced from PubChem (CID 28873728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).