1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone

C28H31ClN6O4S — CID 42875371

About 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone (PubChem CID 42875371) has the molecular formula C28H31ClN6O4S and a molecular weight of 583.11 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
• PubChem CID: 42875371
• Molecular Formula: C28H31ClN6O4S
• Molecular Weight: 583.11 g/mol
• Exact Mass: 582.18
• IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
• SMILES: O=C(CN1CCN(C(=O)c2csc(Nc3ccccc3Cl)n2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C28H31ClN6O4S/c29-21-3-1-2-4-22(21)30-28-31-23(18-40-28)27(37)35-13-9-33(10-14-35)17-26(36)34-11-7-32(8-12-34)16-20-5-6-24-25(15-20)39-19-38-24/h1-6,15,18H,7-14,16-17,19H2,(H,30,31)
• InChIKey: SRDMCPLBKZDVAX-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 90.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.11
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone (CID 42875371) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone is O=C(CN1CCN(C(=O)c2csc(Nc3ccccc3Cl)n2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone?

The InChIKey is SRDMCPLBKZDVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6O4S/c29-21-3-1-2-4-22(21)30-28-31-23(18-40-28)27(37)35-13-9-33(10-14-35)17-26(36)34-11-7-32(8-12-34)16-20-5-6-24-25(15-20)39-19-38-24/h1-6,15,18H,7-14,16-17,19H2,(H,30,31).

What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone?

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 583.11 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 42875371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).