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

C31H29N5O3S — CID 4267226

IUPAC2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(naphthalene-2-carbonyl)piperazin-1-yl]ethanone
SMILESCc1ccc(-n2c(SCC(=O)N3CCN(C(=O)c4ccc5ccccc5c4)C(C)C3)nnc2-c2ccco2)cc1
InChIInChI=1S/C31H29N5O3S/c1-21-9-13-26(14-10-21)36-29(27-8-5-17-39-27)32-33-31(36)40-20-28(37)34-15-16-35(22(2)19-34)30(38)25-12-11-23-6-3-4-7-24(23)18-25/h3-14,17-18,22H,15-16,19-20H2,1-2H3
InChIKeyGSLCAFRSBBOVCU-UHFFFAOYSA-N
MW551.67 g/mol
LogP5.45
Rot. Bonds6

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

2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(naphthalene-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 4267226) has the molecular formula C31H29N5O3S and a molecular weight of 551.67 g/mol. Its IUPAC name is 2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(naphthalene-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(naphthalene-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID4267226
Molecular FormulaC31H29N5O3S
Molecular Weight551.67 g/mol
Exact Mass551.20
IUPAC Name2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(naphthalene-2-carbonyl)piperazin-1-yl]ethanone
SMILESCc1ccc(-n2c(SCC(=O)N3CCN(C(=O)c4ccc5ccccc5c4)C(C)C3)nnc2-c2ccco2)cc1
InChIInChI=1S/C31H29N5O3S/c1-21-9-13-26(14-10-21)36-29(27-8-5-17-39-27)32-33-31(36)40-20-28(37)34-15-16-35(22(2)19-34)30(38)25-12-11-23-6-3-4-7-24(23)18-25/h3-14,17-18,22H,15-16,19-20H2,1-2H3
InChIKeyGSLCAFRSBBOVCU-UHFFFAOYSA-N
XLogP5.45
TPSA84.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.67
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(naphthalene-2-carbonyl)piperazin-1-yl]ethanone
CID 4645038
1-[4-(3-bromobenzoyl)-3-methylpiperazin-1-yl]-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42731643
5-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pentan-1-one
CID 42731592
1-[4-(3-bromobenzoyl)-3-methylpiperazin-1-yl]-4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 3923377
1-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 4267232
4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-yl]butan-1-one
CID 42731647
ethyl 4-[4-[2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-4-oxobutanoate
CID 42731560
1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42731556
2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 23971314
1-[4-[2-[[5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one
CID 3914537
1-[4-[2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-methylpropan-1-one
CID 3398502
1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42731582

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(naphthalene-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(naphthalene-2-carbonyl)piperazin-1-yl]ethanone (CID 4267226) is 2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(naphthalene-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(naphthalene-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(naphthalene-2-carbonyl)piperazin-1-yl]ethanone is Cc1ccc(-n2c(SCC(=O)N3CCN(C(=O)c4ccc5ccccc5c4)C(C)C3)nnc2-c2ccco2)cc1.
What is the InChIKey of 2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(naphthalene-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is GSLCAFRSBBOVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O3S/c1-21-9-13-26(14-10-21)36-29(27-8-5-17-39-27)32-33-31(36)40-20-28(37)34-15-16-35(22(2)19-34)30(38)25-12-11-23-6-3-4-7-24(23)18-25/h3-14,17-18,22H,15-16,19-20H2,1-2H3.
What are the key properties of 2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(naphthalene-2-carbonyl)piperazin-1-yl]ethanone?
2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(naphthalene-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 551.67 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(naphthalene-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 4267226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).