tert-butyl N-[2-[4-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]phenyl]ethyl]carbamate

C26H31N3O5S2 — CID 91157713

About tert-butyl N-[2-[4-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]phenyl]ethyl]carbamate

tert-butyl N-[2-[4-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]phenyl]ethyl]carbamate (PubChem CID 91157713) has the molecular formula C26H31N3O5S2 and a molecular weight of 529.68 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]phenyl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]phenyl]ethyl]carbamate
• PubChem CID: 91157713
• Molecular Formula: C26H31N3O5S2
• Molecular Weight: 529.68 g/mol
• Exact Mass: 529.17
• IUPAC Name: tert-butyl N-[2-[4-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]phenyl]ethyl]carbamate
• SMILES: CC(=O)Nc1nc(-c2ccc(CCNC(=O)OC(C)(C)C)cc2)c(Cc2ccc(S(C)(=O)=O)cc2)s1
• InChI: InChI=1S/C26H31N3O5S2/c1-17(30)28-24-29-23(22(35-24)16-19-8-12-21(13-9-19)36(5,32)33)20-10-6-18(7-11-20)14-15-27-25(31)34-26(2,3)4/h6-13H,14-16H2,1-5H3,(H,27,31)(H,28,29,30)
• InChIKey: BHRXLIXWHOCBQN-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 114.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.68
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]phenyl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[4-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]phenyl]ethyl]carbamate (CID 91157713) is tert-butyl N-[2-[4-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]phenyl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[4-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]phenyl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[4-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]phenyl]ethyl]carbamate is CC(=O)Nc1nc(-c2ccc(CCNC(=O)OC(C)(C)C)cc2)c(Cc2ccc(S(C)(=O)=O)cc2)s1.

What is the InChIKey of tert-butyl N-[2-[4-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]phenyl]ethyl]carbamate?

The InChIKey is BHRXLIXWHOCBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5S2/c1-17(30)28-24-29-23(22(35-24)16-19-8-12-21(13-9-19)36(5,32)33)20-10-6-18(7-11-20)14-15-27-25(31)34-26(2,3)4/h6-13H,14-16H2,1-5H3,(H,27,31)(H,28,29,30).

What are the key properties of tert-butyl N-[2-[4-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]phenyl]ethyl]carbamate?

tert-butyl N-[2-[4-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]phenyl]ethyl]carbamate has a molecular weight of 529.68 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]phenyl]ethyl]carbamate is sourced from PubChem (CID 91157713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).