[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[[4-(3,4-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone

C29H24Cl2N6O4S2 — CID 3649067

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[[4-(3,4-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[[4-(3,4-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone (PubChem CID 3649067) has the molecular formula C29H24Cl2N6O4S2 and a molecular weight of 655.59 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[[4-(3,4-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone.

Molecular Properties

• Compound Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[[4-(3,4-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
• PubChem CID: 3649067
• Molecular Formula: C29H24Cl2N6O4S2
• Molecular Weight: 655.59 g/mol
• Exact Mass: 654.07
• IUPAC Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[[4-(3,4-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
• SMILES: O=C(c1csc(CSc2nnc(-c3ccco3)n2-c2ccc(Cl)c(Cl)c2)n1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C29H24Cl2N6O4S2/c30-20-5-4-19(13-21(20)31)37-27(24-2-1-11-39-24)33-34-29(37)43-16-26-32-22(15-42-26)28(38)36-9-7-35(8-10-36)14-18-3-6-23-25(12-18)41-17-40-23/h1-6,11-13,15H,7-10,14,16-17H2
• InChIKey: YKOBQXVDPQMBIM-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 98.75 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	655.59
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[[4-(3,4-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone?

The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[[4-(3,4-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone (CID 3649067) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[[4-(3,4-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone.

What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[[4-(3,4-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone?

The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[[4-(3,4-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone is O=C(c1csc(CSc2nnc(-c3ccco3)n2-c2ccc(Cl)c(Cl)c2)n1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.

What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[[4-(3,4-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone?

The InChIKey is YKOBQXVDPQMBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2N6O4S2/c30-20-5-4-19(13-21(20)31)37-27(24-2-1-11-39-24)33-34-29(37)43-16-26-32-22(15-42-26)28(38)36-9-7-35(8-10-36)14-18-3-6-23-25(12-18)41-17-40-23/h1-6,11-13,15H,7-10,14,16-17H2.

What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[[4-(3,4-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone?

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[[4-(3,4-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone has a molecular weight of 655.59 g/mol, XLogP of 6.27, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[[4-(3,4-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 3649067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).