(2S)-4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C26H24N4O5S2 — CID 100593093

About (2S)-4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 100593093) has the molecular formula C26H24N4O5S2 and a molecular weight of 536.64 g/mol. Its IUPAC name is (2S)-4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 100593093
• Molecular Formula: C26H24N4O5S2
• Molecular Weight: 536.64 g/mol
• Exact Mass: 536.12
• IUPAC Name: (2S)-4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3nnc(-c4ccc(C)cc4)s3)Oc3ccc(C)cc32)cc1
• InChI: InChI=1S/C26H24N4O5S2/c1-16-4-7-18(8-5-16)25-28-29-26(36-25)27-24(31)23-15-30(21-14-17(2)6-13-22(21)35-23)37(32,33)20-11-9-19(34-3)10-12-20/h4-14,23H,15H2,1-3H3,(H,27,29,31)/t23-/m0/s1
• InChIKey: BULZJNOOTJPFGG-QHCPKHFHSA-N
• XLogP: 4.43
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.64
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of (2S)-4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 100593093) is (2S)-4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for (2S)-4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for (2S)-4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3nnc(-c4ccc(C)cc4)s3)Oc3ccc(C)cc32)cc1.

What is the InChIKey of (2S)-4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is BULZJNOOTJPFGG-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H24N4O5S2/c1-16-4-7-18(8-5-16)25-28-29-26(36-25)27-24(31)23-15-30(21-14-17(2)6-13-22(21)35-23)37(32,33)20-11-9-19(34-3)10-12-20/h4-14,23H,15H2,1-3H3,(H,27,29,31)/t23-/m0/s1.

What are the key properties of (2S)-4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

(2S)-4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 536.64 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 100593093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).