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

C25H23FN6O2S2 — CID 142359547

IUPAC2-[2-[[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-5-fluorobenzonitrile
SMILESCOc1cccc(OC)c1-n1c(NSCCc2ccc(F)cc2C#N)nnc1-c1nc(C2CC2)cs1
InChIInChI=1S/C25H23FN6O2S2/c1-33-20-4-3-5-21(34-2)22(20)32-23(24-28-19(14-35-24)16-6-7-16)29-30-25(32)31-36-11-10-15-8-9-18(26)12-17(15)13-27/h3-5,8-9,12,14,16H,6-7,10-11H2,1-2H3,(H,30,31)
InChIKeyLDVSBIJYQWKIHH-UHFFFAOYSA-N
MW522.63 g/mol
LogP5.60
Rot. Bonds10

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

2-[2-[[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-5-fluorobenzonitrile (PubChem CID 142359547) has the molecular formula C25H23FN6O2S2 and a molecular weight of 522.63 g/mol. Its IUPAC name is 2-[2-[[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[2-[[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-5-fluorobenzonitrile
PubChem CID142359547
Molecular FormulaC25H23FN6O2S2
Molecular Weight522.63 g/mol
Exact Mass522.13
IUPAC Name2-[2-[[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-5-fluorobenzonitrile
SMILESCOc1cccc(OC)c1-n1c(NSCCc2ccc(F)cc2C#N)nnc1-c1nc(C2CC2)cs1
InChIInChI=1S/C25H23FN6O2S2/c1-33-20-4-3-5-21(34-2)22(20)32-23(24-28-19(14-35-24)16-6-7-16)29-30-25(32)31-36-11-10-15-8-9-18(26)12-17(15)13-27/h3-5,8-9,12,14,16H,6-7,10-11H2,1-2H3,(H,30,31)
InChIKeyLDVSBIJYQWKIHH-UHFFFAOYSA-N
XLogP5.60
TPSA97.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.63
LogP ≤ 55.60
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-5-fluorobenzonitrile?
The IUPAC name of 2-[2-[[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-5-fluorobenzonitrile (CID 142359547) is 2-[2-[[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[2-[[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-5-fluorobenzonitrile?
The canonical SMILES for 2-[2-[[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-5-fluorobenzonitrile is COc1cccc(OC)c1-n1c(NSCCc2ccc(F)cc2C#N)nnc1-c1nc(C2CC2)cs1.
What is the InChIKey of 2-[2-[[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-5-fluorobenzonitrile?
The InChIKey is LDVSBIJYQWKIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O2S2/c1-33-20-4-3-5-21(34-2)22(20)32-23(24-28-19(14-35-24)16-6-7-16)29-30-25(32)31-36-11-10-15-8-9-18(26)12-17(15)13-27/h3-5,8-9,12,14,16H,6-7,10-11H2,1-2H3,(H,30,31).
What are the key properties of 2-[2-[[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-5-fluorobenzonitrile?
2-[2-[[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-5-fluorobenzonitrile has a molecular weight of 522.63 g/mol, XLogP of 5.60, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-5-fluorobenzonitrile is sourced from PubChem (CID 142359547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).