(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(2,2-dimethyl-3-oxobutyl)-4-[(5-ethoxy-2-ethyl-1,3-thiazol-4-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C26H34F3N3O7S2 — CID 123717335

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(2,2-dimethyl-3-oxobutyl)-4-[(5-ethoxy-2-ethyl-1,3-thiazol-4-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(2,2-dimethyl-3-oxobutyl)-4-[(5-ethoxy-2-ethyl-1,3-thiazol-4-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 123717335) has the molecular formula C26H34F3N3O7S2 and a molecular weight of 621.70 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(2,2-dimethyl-3-oxobutyl)-4-[(5-ethoxy-2-ethyl-1,3-thiazol-4-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(2,2-dimethyl-3-oxobutyl)-4-[(5-ethoxy-2-ethyl-1,3-thiazol-4-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 123717335
• Molecular Formula: C26H34F3N3O7S2
• Molecular Weight: 621.70 g/mol
• Exact Mass: 621.18
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(2,2-dimethyl-3-oxobutyl)-4-[(5-ethoxy-2-ethyl-1,3-thiazol-4-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CCOc1sc(CC)nc1S(=O)(=O)N1CC(CC(C)(C)C(C)=O)Oc2ccc(NC(=O)OC(C)(C)C(F)(F)F)cc21
• InChI: InChI=1S/C26H34F3N3O7S2/c1-8-20-31-21(22(40-20)37-9-2)41(35,36)32-14-17(13-24(4,5)15(3)33)38-19-11-10-16(12-18(19)32)30-23(34)39-25(6,7)26(27,28)29/h10-12,17H,8-9,13-14H2,1-7H3,(H,30,34)
• InChIKey: PBERBWNJQCOWKD-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 124.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.70
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(2,2-dimethyl-3-oxobutyl)-4-[(5-ethoxy-2-ethyl-1,3-thiazol-4-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(2,2-dimethyl-3-oxobutyl)-4-[(5-ethoxy-2-ethyl-1,3-thiazol-4-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 123717335) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(2,2-dimethyl-3-oxobutyl)-4-[(5-ethoxy-2-ethyl-1,3-thiazol-4-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(2,2-dimethyl-3-oxobutyl)-4-[(5-ethoxy-2-ethyl-1,3-thiazol-4-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(2,2-dimethyl-3-oxobutyl)-4-[(5-ethoxy-2-ethyl-1,3-thiazol-4-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CCOc1sc(CC)nc1S(=O)(=O)N1CC(CC(C)(C)C(C)=O)Oc2ccc(NC(=O)OC(C)(C)C(F)(F)F)cc21.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(2,2-dimethyl-3-oxobutyl)-4-[(5-ethoxy-2-ethyl-1,3-thiazol-4-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is PBERBWNJQCOWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N3O7S2/c1-8-20-31-21(22(40-20)37-9-2)41(35,36)32-14-17(13-24(4,5)15(3)33)38-19-11-10-16(12-18(19)32)30-23(34)39-25(6,7)26(27,28)29/h10-12,17H,8-9,13-14H2,1-7H3,(H,30,34).

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(2,2-dimethyl-3-oxobutyl)-4-[(5-ethoxy-2-ethyl-1,3-thiazol-4-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(2,2-dimethyl-3-oxobutyl)-4-[(5-ethoxy-2-ethyl-1,3-thiazol-4-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 621.70 g/mol, XLogP of 5.96, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(2,2-dimethyl-3-oxobutyl)-4-[(5-ethoxy-2-ethyl-1,3-thiazol-4-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 123717335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).