N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-7-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C25H21ClN4O4S2 — CID 133265328

About N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-7-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-7-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133265328) has the molecular formula C25H21ClN4O4S2 and a molecular weight of 541.05 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-7-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-7-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 133265328
• Molecular Formula: C25H21ClN4O4S2
• Molecular Weight: 541.05 g/mol
• Exact Mass: 540.07
• IUPAC Name: N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-7-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: Cc1ccc(S(=O)(=O)N2CC(C(=O)Nc3nnc(-c4ccc(Cl)cc4)s3)Oc3cc(C)ccc32)cc1
• InChI: InChI=1S/C25H21ClN4O4S2/c1-15-3-10-19(11-4-15)36(32,33)30-14-22(34-21-13-16(2)5-12-20(21)30)23(31)27-25-29-28-24(35-25)17-6-8-18(26)9-7-17/h3-13,22H,14H2,1-2H3,(H,27,29,31)
• InChIKey: DOZUALPLTCURIT-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.05
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-7-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-7-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133265328) is N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-7-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-7-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-7-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CC(C(=O)Nc3nnc(-c4ccc(Cl)cc4)s3)Oc3cc(C)ccc32)cc1.

What is the InChIKey of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-7-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is DOZUALPLTCURIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O4S2/c1-15-3-10-19(11-4-15)36(32,33)30-14-22(34-21-13-16(2)5-12-20(21)30)23(31)27-25-29-28-24(35-25)17-6-8-18(26)9-7-17/h3-13,22H,14H2,1-2H3,(H,27,29,31).

What are the key properties of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-7-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-7-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 541.05 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-7-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133265328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).