4-[4-methyl-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-5-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C24H26N4O5S2 — CID 133159063

About 4-[4-methyl-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-5-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-[4-methyl-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-5-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133159063) has the molecular formula C24H26N4O5S2 and a molecular weight of 514.63 g/mol. Its IUPAC name is 4-[4-methyl-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-5-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-methyl-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-5-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 133159063
• Molecular Formula: C24H26N4O5S2
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.13
• IUPAC Name: 4-[4-methyl-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-5-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: Cc1nc(N(C)S(C)(=O)=O)sc1C(=O)N1CC(C(=O)NCCc2ccccc2)Oc2ccccc21
• InChI: InChI=1S/C24H26N4O5S2/c1-16-21(34-24(26-16)27(2)35(3,31)32)23(30)28-15-20(33-19-12-8-7-11-18(19)28)22(29)25-14-13-17-9-5-4-6-10-17/h4-12,20H,13-15H2,1-3H3,(H,25,29)
• InChIKey: MYJOJGBJWCNXOH-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 108.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-5-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 4-[4-methyl-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-5-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133159063) is 4-[4-methyl-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-5-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for 4-[4-methyl-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-5-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 4-[4-methyl-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-5-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1nc(N(C)S(C)(=O)=O)sc1C(=O)N1CC(C(=O)NCCc2ccccc2)Oc2ccccc21.

What is the InChIKey of 4-[4-methyl-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-5-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is MYJOJGBJWCNXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5S2/c1-16-21(34-24(26-16)27(2)35(3,31)32)23(30)28-15-20(33-19-12-8-7-11-18(19)28)22(29)25-14-13-17-9-5-4-6-10-17/h4-12,20H,13-15H2,1-3H3,(H,25,29).

What are the key properties of 4-[4-methyl-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-5-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

4-[4-methyl-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-5-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 514.63 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-methyl-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-5-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133159063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).