[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C25H23FN4O4S — CID 16565211

IUPAC[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCc1ccc(CN(C)C(=O)COC(=O)CSc2nnc(-c3ccccc3F)n2-c2ccccc2)o1
InChIInChI=1S/C25H23FN4O4S/c1-17-12-13-19(34-17)14-29(2)22(31)15-33-23(32)16-35-25-28-27-24(20-10-6-7-11-21(20)26)30(25)18-8-4-3-5-9-18/h3-13H,14-16H2,1-2H3
InChIKeyJMQYWEFPWHRCEU-UHFFFAOYSA-N
MW494.55 g/mol
LogP4.27
Rot. Bonds9

About [2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate

[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 16565211) has the molecular formula C25H23FN4O4S and a molecular weight of 494.55 g/mol. Its IUPAC name is [2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID16565211
Molecular FormulaC25H23FN4O4S
Molecular Weight494.55 g/mol
Exact Mass494.14
IUPAC Name[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCc1ccc(CN(C)C(=O)COC(=O)CSc2nnc(-c3ccccc3F)n2-c2ccccc2)o1
InChIInChI=1S/C25H23FN4O4S/c1-17-12-13-19(34-17)14-29(2)22(31)15-33-23(32)16-35-25-28-27-24(20-10-6-7-11-21(20)26)30(25)18-8-4-3-5-9-18/h3-13H,14-16H2,1-2H3
InChIKeyJMQYWEFPWHRCEU-UHFFFAOYSA-N
XLogP4.27
TPSA90.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of [2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 16565211) is [2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for [2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for [2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is Cc1ccc(CN(C)C(=O)COC(=O)CSc2nnc(-c3ccccc3F)n2-c2ccccc2)o1.
What is the InChIKey of [2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is JMQYWEFPWHRCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O4S/c1-17-12-13-19(34-17)14-29(2)22(31)15-33-23(32)16-35-25-28-27-24(20-10-6-7-11-21(20)26)30(25)18-8-4-3-5-9-18/h3-13H,14-16H2,1-2H3.
What are the key properties of [2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 494.55 g/mol, XLogP of 4.27, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 16565211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).