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

C29H24ClN3O2S — CID 26020121

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

N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide (PubChem CID 26020121) has the molecular formula C29H24ClN3O2S and a molecular weight of 514.05 g/mol. Its IUPAC name is N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide
• PubChem CID: 26020121
• Molecular Formula: C29H24ClN3O2S
• Molecular Weight: 514.05 g/mol
• Exact Mass: 513.13
• IUPAC Name: N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide
• SMILES: CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccc5c(Cl)cccc45)cc3)nc2c1
• InChI: InChI=1S/C29H24ClN3O2S/c1-3-17(2)19-12-15-26-25(16-19)32-28(35-26)18-10-13-20(14-11-18)31-29(36)33-27(34)23-8-4-7-22-21(23)6-5-9-24(22)30/h4-17H,3H2,1-2H3,(H2,31,33,34,36)/t17-/m0/s1
• InChIKey: AJFVUNOZUZPJOZ-KRWDZBQOSA-N
• XLogP: 7.94
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.05
LogP ≤ 5	7.94
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]-5-chloronaphthalene-1-carboxamide?

The IUPAC name of N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide (CID 26020121) is N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide.

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

The canonical SMILES for N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide is CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccc5c(Cl)cccc45)cc3)nc2c1.

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

The InChIKey is AJFVUNOZUZPJOZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H24ClN3O2S/c1-3-17(2)19-12-15-26-25(16-19)32-28(35-26)18-10-13-20(14-11-18)31-29(36)33-27(34)23-8-4-7-22-21(23)6-5-9-24(22)30/h4-17H,3H2,1-2H3,(H2,31,33,34,36)/t17-/m0/s1.

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

N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide has a molecular weight of 514.05 g/mol, XLogP of 7.94, 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]-5-chloronaphthalene-1-carboxamide is sourced from PubChem (CID 26020121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).