N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propan-2-yloxybenzamide

C23H19BrN4O3S — CID 1396240

About N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propan-2-yloxybenzamide

N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propan-2-yloxybenzamide (PubChem CID 1396240) has the molecular formula C23H19BrN4O3S and a molecular weight of 511.40 g/mol. Its IUPAC name is N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propan-2-yloxybenzamide
• PubChem CID: 1396240
• Molecular Formula: C23H19BrN4O3S
• Molecular Weight: 511.40 g/mol
• Exact Mass: 510.04
• IUPAC Name: N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propan-2-yloxybenzamide
• SMILES: CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4cncc(Br)c4)nc3c2)c1
• InChI: InChI=1S/C23H19BrN4O3S/c1-13(2)30-18-5-3-4-14(9-18)21(29)28-23(32)26-17-6-7-20-19(10-17)27-22(31-20)15-8-16(24)12-25-11-15/h3-13H,1-2H3,(H2,26,28,29,32)
• InChIKey: KHDGQPSCBIPWHG-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 89.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.40
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propan-2-yloxybenzamide?

The IUPAC name of N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propan-2-yloxybenzamide (CID 1396240) is N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propan-2-yloxybenzamide.

What is the SMILES notation for N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propan-2-yloxybenzamide?

The canonical SMILES for N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propan-2-yloxybenzamide is CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4cncc(Br)c4)nc3c2)c1.

What is the InChIKey of N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propan-2-yloxybenzamide?

The InChIKey is KHDGQPSCBIPWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN4O3S/c1-13(2)30-18-5-3-4-14(9-18)21(29)28-23(32)26-17-6-7-20-19(10-17)27-22(31-20)15-8-16(24)12-25-11-15/h3-13H,1-2H3,(H2,26,28,29,32).

What are the key properties of N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propan-2-yloxybenzamide?

N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propan-2-yloxybenzamide has a molecular weight of 511.40 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propan-2-yloxybenzamide is sourced from PubChem (CID 1396240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).