3-nitro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-pyrrolidin-1-ylbenzamide

C28H27N5O4S — CID 17315253

About 3-nitro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-pyrrolidin-1-ylbenzamide

3-nitro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-pyrrolidin-1-ylbenzamide (PubChem CID 17315253) has the molecular formula C28H27N5O4S and a molecular weight of 529.62 g/mol. Its IUPAC name is 3-nitro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

• Compound Name: 3-nitro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-pyrrolidin-1-ylbenzamide
• PubChem CID: 17315253
• Molecular Formula: C28H27N5O4S
• Molecular Weight: 529.62 g/mol
• Exact Mass: 529.18
• IUPAC Name: 3-nitro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-pyrrolidin-1-ylbenzamide
• SMILES: CC(C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(N5CCCC5)c([N+](=O)[O-])c4)cc3)nc2c1
• InChI: InChI=1S/C28H27N5O4S/c1-17(2)19-8-12-25-22(15-19)30-27(37-25)18-5-9-21(10-6-18)29-28(38)31-26(34)20-7-11-23(24(16-20)33(35)36)32-13-3-4-14-32/h5-12,15-17H,3-4,13-14H2,1-2H3,(H2,29,31,34,38)
• InChIKey: RMKFRRHPBCOBNO-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 113.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.62
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-pyrrolidin-1-ylbenzamide?

The IUPAC name of 3-nitro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-pyrrolidin-1-ylbenzamide (CID 17315253) is 3-nitro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-pyrrolidin-1-ylbenzamide.

What is the SMILES notation for 3-nitro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-pyrrolidin-1-ylbenzamide?

The canonical SMILES for 3-nitro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-pyrrolidin-1-ylbenzamide is CC(C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(N5CCCC5)c([N+](=O)[O-])c4)cc3)nc2c1.

What is the InChIKey of 3-nitro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-pyrrolidin-1-ylbenzamide?

The InChIKey is RMKFRRHPBCOBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O4S/c1-17(2)19-8-12-25-22(15-19)30-27(37-25)18-5-9-21(10-6-18)29-28(38)31-26(34)20-7-11-23(24(16-20)33(35)36)32-13-3-4-14-32/h5-12,15-17H,3-4,13-14H2,1-2H3,(H2,29,31,34,38).

What are the key properties of 3-nitro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-pyrrolidin-1-ylbenzamide?

3-nitro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-pyrrolidin-1-ylbenzamide has a molecular weight of 529.62 g/mol, XLogP of 6.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-nitro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 17315253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).