1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone

C22H25N5O6S — CID 155797665

IUPAC1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1cc(-c2nc(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)n[nH]2)cc(OC)c1OC
InChIInChI=1S/C22H25N5O6S/c1-30-16-11-14(12-17(31-2)19(16)32-3)20-23-22(25-24-20)34-13-18(28)26-6-8-27(9-7-26)21(29)15-5-4-10-33-15/h4-5,10-12H,6-9,13H2,1-3H3,(H,23,24,25)
InChIKeyHISSVAZKHIGIPZ-UHFFFAOYSA-N
MW487.54 g/mol
LogP2.17
Rot. Bonds8

About 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 155797665) has the molecular formula C22H25N5O6S and a molecular weight of 487.54 g/mol. Its IUPAC name is 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID155797665
Molecular FormulaC22H25N5O6S
Molecular Weight487.54 g/mol
Exact Mass487.15
IUPAC Name1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1cc(-c2nc(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)n[nH]2)cc(OC)c1OC
InChIInChI=1S/C22H25N5O6S/c1-30-16-11-14(12-17(31-2)19(16)32-3)20-23-22(25-24-20)34-13-18(28)26-6-8-27(9-7-26)21(29)15-5-4-10-33-15/h4-5,10-12H,6-9,13H2,1-3H3,(H,23,24,25)
InChIKeyHISSVAZKHIGIPZ-UHFFFAOYSA-N
XLogP2.17
TPSA123.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanamine
CID 100516683
2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 23942183
2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 1173003
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone
CID 23966626
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2480001
2-[[5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28693241
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7896789
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(2-methoxy-4,6-dimethylphenyl)ethanone
CID 110801925
[4-(1-amino-6,7-dimethoxyisoquinolin-3-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 14068977
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 38910909
3-[4-(furan-2-carbonyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]-3-oxopropanamide
CID 108946870
furan-2-yl-[4-(3,4,5-trimethoxy-2-nitrobenzoyl)piperazin-1-yl]methanone
CID 34470441

Frequently Asked Questions

What is the IUPAC name of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 155797665) is 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1cc(-c2nc(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)n[nH]2)cc(OC)c1OC.
What is the InChIKey of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is HISSVAZKHIGIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O6S/c1-30-16-11-14(12-17(31-2)19(16)32-3)20-23-22(25-24-20)34-13-18(28)26-6-8-27(9-7-26)21(29)15-5-4-10-33-15/h4-5,10-12H,6-9,13H2,1-3H3,(H,23,24,25).
What are the key properties of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 487.54 g/mol, XLogP of 2.17, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 155797665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).