1,3-oxazol-5-ylmethyl N-[3-hydroxy-4-[[2-(methylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

C27H33N5O6S2 — CID 10031274

About 1,3-oxazol-5-ylmethyl N-[3-hydroxy-4-[[2-(methylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

1,3-oxazol-5-ylmethyl N-[3-hydroxy-4-[[2-(methylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 10031274) has the molecular formula C27H33N5O6S2 and a molecular weight of 587.72 g/mol. Its IUPAC name is 1,3-oxazol-5-ylmethyl N-[3-hydroxy-4-[[2-(methylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-oxazol-5-ylmethyl N-[3-hydroxy-4-[[2-(methylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 10031274
• Molecular Formula: C27H33N5O6S2
• Molecular Weight: 587.72 g/mol
• Exact Mass: 587.19
• IUPAC Name: 1,3-oxazol-5-ylmethyl N-[3-hydroxy-4-[[2-(methylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• SMILES: CNc1nc2ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc3ccccc3)NC(=O)OCc3cnco3)cc2s1
• InChI: InChI=1S/C27H33N5O6S2/c1-18(2)14-32(40(35,36)21-9-10-22-25(12-21)39-26(28-3)30-22)15-24(33)23(11-19-7-5-4-6-8-19)31-27(34)37-16-20-13-29-17-38-20/h4-10,12-13,17-18,23-24,33H,11,14-16H2,1-3H3,(H,28,30)(H,31,34)
• InChIKey: TYMPDRLAKYWGGH-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 146.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.72
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1,3-oxazol-5-ylmethyl N-[3-hydroxy-4-[[2-(methylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The IUPAC name of 1,3-oxazol-5-ylmethyl N-[3-hydroxy-4-[[2-(methylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (CID 10031274) is 1,3-oxazol-5-ylmethyl N-[3-hydroxy-4-[[2-(methylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for 1,3-oxazol-5-ylmethyl N-[3-hydroxy-4-[[2-(methylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for 1,3-oxazol-5-ylmethyl N-[3-hydroxy-4-[[2-(methylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is CNc1nc2ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc3ccccc3)NC(=O)OCc3cnco3)cc2s1.

What is the InChIKey of 1,3-oxazol-5-ylmethyl N-[3-hydroxy-4-[[2-(methylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The InChIKey is TYMPDRLAKYWGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O6S2/c1-18(2)14-32(40(35,36)21-9-10-22-25(12-21)39-26(28-3)30-22)15-24(33)23(11-19-7-5-4-6-8-19)31-27(34)37-16-20-13-29-17-38-20/h4-10,12-13,17-18,23-24,33H,11,14-16H2,1-3H3,(H,28,30)(H,31,34).

What are the key properties of 1,3-oxazol-5-ylmethyl N-[3-hydroxy-4-[[2-(methylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

1,3-oxazol-5-ylmethyl N-[3-hydroxy-4-[[2-(methylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 587.72 g/mol, XLogP of 3.87, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-oxazol-5-ylmethyl N-[3-hydroxy-4-[[2-(methylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 10031274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).