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

C25H22N4O5S2 — CID 100629724

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

(2S)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 100629724) has the molecular formula C25H22N4O5S2 and a molecular weight of 522.61 g/mol. Its IUPAC name is (2S)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 100629724
• Molecular Formula: C25H22N4O5S2
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.10
• IUPAC Name: (2S)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: COc1ccc(-c2nnc(NC(=O)[C@@H]3CN(S(=O)(=O)c4ccc(C)cc4)c4ccccc4O3)s2)cc1
• InChI: InChI=1S/C25H22N4O5S2/c1-16-7-13-19(14-8-16)36(31,32)29-15-22(34-21-6-4-3-5-20(21)29)23(30)26-25-28-27-24(35-25)17-9-11-18(33-2)12-10-17/h3-14,22H,15H2,1-2H3,(H,26,28,30)/t22-/m0/s1
• InChIKey: AJGCWYLWTJAWOR-QFIPXVFZSA-N
• XLogP: 4.12
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 100629724) is (2S)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

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

The canonical SMILES for (2S)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(-c2nnc(NC(=O)[C@@H]3CN(S(=O)(=O)c4ccc(C)cc4)c4ccccc4O3)s2)cc1.

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

The InChIKey is AJGCWYLWTJAWOR-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H22N4O5S2/c1-16-7-13-19(14-8-16)36(31,32)29-15-22(34-21-6-4-3-5-20(21)29)23(30)26-25-28-27-24(35-25)17-9-11-18(33-2)12-10-17/h3-14,22H,15H2,1-2H3,(H,26,28,30)/t22-/m0/s1.

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

(2S)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 522.61 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 100629724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).