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

C27H23N5O4S — CID 23915398

IUPAC1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[5-(furan-2-yl)-4-naphthalen-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2ccco2)n1-c1cccc2ccccc12)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C27H23N5O4S/c33-24(30-12-14-31(15-13-30)26(34)23-11-5-17-36-23)18-37-27-29-28-25(22-10-4-16-35-22)32(27)21-9-3-7-19-6-1-2-8-20(19)21/h1-11,16-17H,12-15,18H2
InChIKeyUDDQRIALCXSEHF-UHFFFAOYSA-N
MW513.58 g/mol
LogP4.35
Rot. Bonds6

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

1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[5-(furan-2-yl)-4-naphthalen-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 23915398) has the molecular formula C27H23N5O4S and a molecular weight of 513.58 g/mol. Its IUPAC name is 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[5-(furan-2-yl)-4-naphthalen-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[5-(furan-2-yl)-4-naphthalen-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID23915398
Molecular FormulaC27H23N5O4S
Molecular Weight513.58 g/mol
Exact Mass513.15
IUPAC Name1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[5-(furan-2-yl)-4-naphthalen-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2ccco2)n1-c1cccc2ccccc12)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C27H23N5O4S/c33-24(30-12-14-31(15-13-30)26(34)23-11-5-17-36-23)18-37-27-29-28-25(22-10-4-16-35-22)32(27)21-9-3-7-19-6-1-2-8-20(19)21/h1-11,16-17H,12-15,18H2
InChIKeyUDDQRIALCXSEHF-UHFFFAOYSA-N
XLogP4.35
TPSA97.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(furan-2-yl)-4-naphthalen-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23971316
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 2357611
1-(4-benzhydrylpiperazin-1-yl)-2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23859563
2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 23999124
2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 23831171
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23887377
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 29434803
2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 5023671
2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 23971314
2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
CID 23943457
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 8581514
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[5-(furan-2-yl)-4-naphthalen-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[5-(furan-2-yl)-4-naphthalen-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 23915398) is 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[5-(furan-2-yl)-4-naphthalen-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[5-(furan-2-yl)-4-naphthalen-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[5-(furan-2-yl)-4-naphthalen-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is O=C(CSc1nnc(-c2ccco2)n1-c1cccc2ccccc12)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[5-(furan-2-yl)-4-naphthalen-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is UDDQRIALCXSEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O4S/c33-24(30-12-14-31(15-13-30)26(34)23-11-5-17-36-23)18-37-27-29-28-25(22-10-4-16-35-22)32(27)21-9-3-7-19-6-1-2-8-20(19)21/h1-11,16-17H,12-15,18H2.
What are the key properties of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[5-(furan-2-yl)-4-naphthalen-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[5-(furan-2-yl)-4-naphthalen-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 513.58 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[5-(furan-2-yl)-4-naphthalen-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 23915398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).