tert-butyl N-[3-[[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate

C22H24N4O5S — CID 42379322

About tert-butyl N-[3-[[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate

tert-butyl N-[3-[[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate (PubChem CID 42379322) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is tert-butyl N-[3-[[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate
• PubChem CID: 42379322
• Molecular Formula: C22H24N4O5S
• Molecular Weight: 456.52 g/mol
• Exact Mass: 456.15
• IUPAC Name: tert-butyl N-[3-[[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate
• SMILES: CC(=O)NCc1ccc(-c2csc(NC(=O)c3cccc(NC(=O)OC(C)(C)C)c3)n2)o1
• InChI: InChI=1S/C22H24N4O5S/c1-13(27)23-11-16-8-9-18(30-16)17-12-32-20(25-17)26-19(28)14-6-5-7-15(10-14)24-21(29)31-22(2,3)4/h5-10,12H,11H2,1-4H3,(H,23,27)(H,24,29)(H,25,26,28)
• InChIKey: MJXYAEQXLMBPHL-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 122.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.52
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate (CID 42379322) is tert-butyl N-[3-[[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate is CC(=O)NCc1ccc(-c2csc(NC(=O)c3cccc(NC(=O)OC(C)(C)C)c3)n2)o1.

What is the InChIKey of tert-butyl N-[3-[[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate?

The InChIKey is MJXYAEQXLMBPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-13(27)23-11-16-8-9-18(30-16)17-12-32-20(25-17)26-19(28)14-6-5-7-15(10-14)24-21(29)31-22(2,3)4/h5-10,12H,11H2,1-4H3,(H,23,27)(H,24,29)(H,25,26,28).

What are the key properties of tert-butyl N-[3-[[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate?

tert-butyl N-[3-[[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate has a molecular weight of 456.52 g/mol, XLogP of 4.64, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 42379322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).