N-[[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide

C26H22ClN3O4S — CID 41330051

About N-[[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide

N-[[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 41330051) has the molecular formula C26H22ClN3O4S and a molecular weight of 508.00 g/mol. Its IUPAC name is N-[[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 41330051
• Molecular Formula: C26H22ClN3O4S
• Molecular Weight: 508.00 g/mol
• Exact Mass: 507.10
• IUPAC Name: N-[[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
• SMILES: CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccc5c(c4)OCO5)c3)nc2c1
• InChI: InChI=1S/C26H22ClN3O4S/c1-3-14(2)15-5-8-21-20(10-15)28-25(34-21)17-4-7-18(27)19(11-17)29-26(35)30-24(31)16-6-9-22-23(12-16)33-13-32-22/h4-12,14H,3,13H2,1-2H3,(H2,29,30,31,35)/t14-/m1/s1
• InChIKey: GPXRHYIBSOPLIL-CQSZACIVSA-N
• XLogP: 6.52
• TPSA: 85.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.00
LogP ≤ 5	6.52
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-[[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide (CID 41330051) is N-[[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide is CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccc5c(c4)OCO5)c3)nc2c1.

What is the InChIKey of N-[[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is GPXRHYIBSOPLIL-CQSZACIVSA-N. The full InChI is InChI=1S/C26H22ClN3O4S/c1-3-14(2)15-5-8-21-20(10-15)28-25(34-21)17-4-7-18(27)19(11-17)29-26(35)30-24(31)16-6-9-22-23(12-16)33-13-32-22/h4-12,14H,3,13H2,1-2H3,(H2,29,30,31,35)/t14-/m1/s1.

What are the key properties of N-[[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?

N-[[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 508.00 g/mol, XLogP of 6.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 41330051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).