tert-butyl N-[(E)-2-[[4-[2-[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]ethyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate

C24H27FN4O5S — CID 153444128

About tert-butyl N-[(E)-2-[[4-[2-[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]ethyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate

tert-butyl N-[(E)-2-[[4-[2-[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]ethyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate (PubChem CID 153444128) has the molecular formula C24H27FN4O5S and a molecular weight of 502.57 g/mol. Its IUPAC name is tert-butyl N-[(E)-2-[[4-[2-[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]ethyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(E)-2-[[4-[2-[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]ethyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
• PubChem CID: 153444128
• Molecular Formula: C24H27FN4O5S
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.17
• IUPAC Name: tert-butyl N-[(E)-2-[[4-[2-[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]ethyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC/C(=C\F)Cn1ncn(CCc2ccc(-c3ccc4c(c3)OCO4)s2)c1=O
• InChI: InChI=1S/C24H27FN4O5S/c1-24(2,3)34-22(30)26-12-16(11-25)13-29-23(31)28(14-27-29)9-8-18-5-7-21(35-18)17-4-6-19-20(10-17)33-15-32-19/h4-7,10-11,14H,8-9,12-13,15H2,1-3H3,(H,26,30)/b16-11+
• InChIKey: JGGWZFOPWSLAIZ-LFIBNONCSA-N
• XLogP: 4.12
• TPSA: 96.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-2-[[4-[2-[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]ethyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate?

The IUPAC name of tert-butyl N-[(E)-2-[[4-[2-[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]ethyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate (CID 153444128) is tert-butyl N-[(E)-2-[[4-[2-[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]ethyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate.

What is the SMILES notation for tert-butyl N-[(E)-2-[[4-[2-[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]ethyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate?

The canonical SMILES for tert-butyl N-[(E)-2-[[4-[2-[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]ethyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C(=C\F)Cn1ncn(CCc2ccc(-c3ccc4c(c3)OCO4)s2)c1=O.

What is the InChIKey of tert-butyl N-[(E)-2-[[4-[2-[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]ethyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate?

The InChIKey is JGGWZFOPWSLAIZ-LFIBNONCSA-N. The full InChI is InChI=1S/C24H27FN4O5S/c1-24(2,3)34-22(30)26-12-16(11-25)13-29-23(31)28(14-27-29)9-8-18-5-7-21(35-18)17-4-6-19-20(10-17)33-15-32-19/h4-7,10-11,14H,8-9,12-13,15H2,1-3H3,(H,26,30)/b16-11+.

What are the key properties of tert-butyl N-[(E)-2-[[4-[2-[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]ethyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate?

tert-butyl N-[(E)-2-[[4-[2-[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]ethyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate has a molecular weight of 502.57 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(E)-2-[[4-[2-[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]ethyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate is sourced from PubChem (CID 153444128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).