N-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide

C22H22N4O4S2 — CID 29173319

About N-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide

N-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide (PubChem CID 29173319) has the molecular formula C22H22N4O4S2 and a molecular weight of 470.58 g/mol. Its IUPAC name is N-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
• PubChem CID: 29173319
• Molecular Formula: C22H22N4O4S2
• Molecular Weight: 470.58 g/mol
• Exact Mass: 470.11
• IUPAC Name: N-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
• SMILES: O=C(Nc1nc(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cs1)c1cccs1
• InChI: InChI=1S/C22H22N4O4S2/c27-20(11-16-13-32-22(23-16)24-21(28)19-2-1-9-31-19)26-7-5-25(6-8-26)12-15-3-4-17-18(10-15)30-14-29-17/h1-4,9-10,13H,5-8,11-12,14H2,(H,23,24,28)
• InChIKey: CTVQYEOLFWCUKL-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.58
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?

The IUPAC name of N-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide (CID 29173319) is N-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?

The canonical SMILES for N-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide is O=C(Nc1nc(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cs1)c1cccs1.

What is the InChIKey of N-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?

The InChIKey is CTVQYEOLFWCUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S2/c27-20(11-16-13-32-22(23-16)24-21(28)19-2-1-9-31-19)26-7-5-25(6-8-26)12-15-3-4-17-18(10-15)30-14-29-17/h1-4,9-10,13H,5-8,11-12,14H2,(H,23,24,28).

What are the key properties of N-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?

N-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide has a molecular weight of 470.58 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 29173319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).