tert-butyl N-[2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate

C29H33N3O5S — CID 158602447

About tert-butyl N-[2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate

tert-butyl N-[2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate (PubChem CID 158602447) has the molecular formula C29H33N3O5S and a molecular weight of 535.67 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate
• PubChem CID: 158602447
• Molecular Formula: C29H33N3O5S
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.21
• IUPAC Name: tert-butyl N-[2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C29H33N3O5S/c1-29(2,3)37-28(34)30-23-8-7-21(26-5-4-14-38-26)16-22(23)17-27(33)32-12-10-31(11-13-32)18-20-6-9-24-25(15-20)36-19-35-24/h4-9,14-16H,10-13,17-19H2,1-3H3,(H,30,34)
• InChIKey: FNAXCIADDZYGHW-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate (CID 158602447) is tert-butyl N-[2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1.

What is the InChIKey of tert-butyl N-[2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate?

The InChIKey is FNAXCIADDZYGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O5S/c1-29(2,3)37-28(34)30-23-8-7-21(26-5-4-14-38-26)16-22(23)17-27(33)32-12-10-31(11-13-32)18-20-6-9-24-25(15-20)36-19-35-24/h4-9,14-16H,10-13,17-19H2,1-3H3,(H,30,34).

What are the key properties of tert-butyl N-[2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate?

tert-butyl N-[2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate has a molecular weight of 535.67 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate is sourced from PubChem (CID 158602447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).