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

C21H24N4O4S — CID 29173351

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

N-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide (PubChem CID 29173351) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 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]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide
• PubChem CID: 29173351
• Molecular Formula: C21H24N4O4S
• Molecular Weight: 428.51 g/mol
• Exact Mass: 428.15
• IUPAC Name: N-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide
• SMILES: O=C(Nc1nc(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cs1)C1CC1
• InChI: InChI=1S/C21H24N4O4S/c26-19(10-16-12-30-21(22-16)23-20(27)15-2-3-15)25-7-5-24(6-8-25)11-14-1-4-17-18(9-14)29-13-28-17/h1,4,9,12,15H,2-3,5-8,10-11,13H2,(H,22,23,27)
• InChIKey: ALVHJYRBDNRAOL-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.51
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]cyclopropanecarboxamide?

The IUPAC name of N-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide (CID 29173351) is N-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide.

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]cyclopropanecarboxamide?

The canonical SMILES for N-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide is O=C(Nc1nc(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cs1)C1CC1.

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

The InChIKey is ALVHJYRBDNRAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c26-19(10-16-12-30-21(22-16)23-20(27)15-2-3-15)25-7-5-24(6-8-25)11-14-1-4-17-18(9-14)29-13-28-17/h1,4,9,12,15H,2-3,5-8,10-11,13H2,(H,22,23,27).

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]cyclopropanecarboxamide?

N-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide has a molecular weight of 428.51 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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]cyclopropanecarboxamide is sourced from PubChem (CID 29173351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).