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

C19H18N4O5S2 — CID 133199209

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

N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133199209) has the molecular formula C19H18N4O5S2 and a molecular weight of 446.51 g/mol. Its IUPAC name is N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 133199209
• Molecular Formula: C19H18N4O5S2
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.07
• IUPAC Name: N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: COc1ccc(-c2nnc(NC(=O)C3CN(S(C)(=O)=O)c4ccccc4O3)s2)cc1
• InChI: InChI=1S/C19H18N4O5S2/c1-27-13-9-7-12(8-10-13)18-21-22-19(29-18)20-17(24)16-11-23(30(2,25)26)14-5-3-4-6-15(14)28-16/h3-10,16H,11H2,1-2H3,(H,20,22,24)
• InChIKey: HJLVXRZRVVFGMZ-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.51
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133199209) is N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

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

The canonical SMILES for N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(-c2nnc(NC(=O)C3CN(S(C)(=O)=O)c4ccccc4O3)s2)cc1.

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

The InChIKey is HJLVXRZRVVFGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O5S2/c1-27-13-9-7-12(8-10-13)18-21-22-19(29-18)20-17(24)16-11-23(30(2,25)26)14-5-3-4-6-15(14)28-16/h3-10,16H,11H2,1-2H3,(H,20,22,24).

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

N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 446.51 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133199209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).