2-[2-[[4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-5-fluorobenzonitrile

C24H23FN6O2S2 — CID 142359772

IUPAC2-[2-[[4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-5-fluorobenzonitrile
SMILESCCc1nc(-c2nnc(NSCCc3ccc(F)cc3C#N)n2-c2c(OC)cccc2OC)cs1
InChIInChI=1S/C24H23FN6O2S2/c1-4-21-27-18(14-34-21)23-28-29-24(31(23)22-19(32-2)6-5-7-20(22)33-3)30-35-11-10-15-8-9-17(25)12-16(15)13-26/h5-9,12,14H,4,10-11H2,1-3H3,(H,29,30)
InChIKeyCPUDGTMFPYLSAF-UHFFFAOYSA-N
MW510.62 g/mol
LogP5.28
Rot. Bonds10

About 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-5-fluorobenzonitrile

2-[2-[[4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-5-fluorobenzonitrile (PubChem CID 142359772) has the molecular formula C24H23FN6O2S2 and a molecular weight of 510.62 g/mol. Its IUPAC name is 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[2-[[4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-5-fluorobenzonitrile
PubChem CID142359772
Molecular FormulaC24H23FN6O2S2
Molecular Weight510.62 g/mol
Exact Mass510.13
IUPAC Name2-[2-[[4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-5-fluorobenzonitrile
SMILESCCc1nc(-c2nnc(NSCCc3ccc(F)cc3C#N)n2-c2c(OC)cccc2OC)cs1
InChIInChI=1S/C24H23FN6O2S2/c1-4-21-27-18(14-34-21)23-28-29-24(31(23)22-19(32-2)6-5-7-20(22)33-3)30-35-11-10-15-8-9-17(25)12-16(15)13-26/h5-9,12,14H,4,10-11H2,1-3H3,(H,29,30)
InChIKeyCPUDGTMFPYLSAF-UHFFFAOYSA-N
XLogP5.28
TPSA97.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.62
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-5-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-5-fluorobenzonitrile?
The IUPAC name of 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-5-fluorobenzonitrile (CID 142359772) is 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-5-fluorobenzonitrile?
The canonical SMILES for 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-5-fluorobenzonitrile is CCc1nc(-c2nnc(NSCCc3ccc(F)cc3C#N)n2-c2c(OC)cccc2OC)cs1.
What is the InChIKey of 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-5-fluorobenzonitrile?
The InChIKey is CPUDGTMFPYLSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O2S2/c1-4-21-27-18(14-34-21)23-28-29-24(31(23)22-19(32-2)6-5-7-20(22)33-3)30-35-11-10-15-8-9-17(25)12-16(15)13-26/h5-9,12,14H,4,10-11H2,1-3H3,(H,29,30).
What are the key properties of 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-5-fluorobenzonitrile?
2-[2-[[4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-5-fluorobenzonitrile has a molecular weight of 510.62 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-5-fluorobenzonitrile is sourced from PubChem (CID 142359772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).