2-[3-cyclopropyl-5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]ethynyl-trimethylsilane

C23H23F3N2O5S2Si — CID 178166371

IUPAC2-[3-cyclopropyl-5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]ethynyl-trimethylsilane
SMILESCCS(=O)(=O)c1cc(C2CC2)c(C#C[Si](C)(C)C)nc1-c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2o1
InChIInChI=1S/C23H23F3N2O5S2Si/c1-5-34(29,30)20-13-16(14-6-7-14)17(10-11-36(2,3)4)27-21(20)22-28-18-12-15(8-9-19(18)33-22)35(31,32)23(24,25)26/h8-9,12-14H,5-7H2,1-4H3
InChIKeyCCUWPJZDYVSMIG-UHFFFAOYSA-N
MW556.66 g/mol
LogP5.08
Rot. Bonds5

About 2-[3-cyclopropyl-5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]ethynyl-trimethylsilane

2-[3-cyclopropyl-5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]ethynyl-trimethylsilane (PubChem CID 178166371) has the molecular formula C23H23F3N2O5S2Si and a molecular weight of 556.66 g/mol. Its IUPAC name is 2-[3-cyclopropyl-5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[3-cyclopropyl-5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]ethynyl-trimethylsilane
PubChem CID178166371
Molecular FormulaC23H23F3N2O5S2Si
Molecular Weight556.66 g/mol
Exact Mass556.08
IUPAC Name2-[3-cyclopropyl-5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]ethynyl-trimethylsilane
SMILESCCS(=O)(=O)c1cc(C2CC2)c(C#C[Si](C)(C)C)nc1-c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2o1
InChIInChI=1S/C23H23F3N2O5S2Si/c1-5-34(29,30)20-13-16(14-6-7-14)17(10-11-36(2,3)4)27-21(20)22-28-18-12-15(8-9-19(18)33-22)35(31,32)23(24,25)26/h8-9,12-14H,5-7H2,1-4H3
InChIKeyCCUWPJZDYVSMIG-UHFFFAOYSA-N
XLogP5.08
TPSA107.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[3-cyclopropyl-5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]ethynyl-trimethylsilane with MolForge

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

Launch Full Analysis

Related Compounds

2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole
CID 168854035
[2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1,3-benzoxazol-5-yl]-ethylimino-oxo-(trifluoromethyl)-λ6-sulfane
CID 166038811
2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 155660470
ethyl N-[3-ethylsulfonyl-2-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]quinolin-7-yl]carbamate
CID 142370713
5-ethylsulfonyl-N-(2,2,2-trifluoroethoxy)-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]pyridine-3-carboxamide
CID 142396865
4-(4-chlorocyclohexa-1,3-dien-1-yl)-2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one
CID 156895345
2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-4-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-one
CID 156895325
4-(3-chlorophenyl)-2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one
CID 156895291
2-chloro-4-[1-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]benzonitrile
CID 156895300
trimethyl-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]silane
CID 121003520
ethylimino-[2-[3-ethylsulfonyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]-1,3-benzoxazol-5-yl]-oxo-(trifluoromethyl)-λ6-sulfane
CID 166038781
ethyl-[3-ethyl-2-(trifluoromethyl)-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]benzimidazol-5-yl]-imino-oxo-λ6-sulfane
CID 162613787

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyclopropyl-5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]ethynyl-trimethylsilane?
The IUPAC name of 2-[3-cyclopropyl-5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]ethynyl-trimethylsilane (CID 178166371) is 2-[3-cyclopropyl-5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[3-cyclopropyl-5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[3-cyclopropyl-5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]ethynyl-trimethylsilane is CCS(=O)(=O)c1cc(C2CC2)c(C#C[Si](C)(C)C)nc1-c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2o1.
What is the InChIKey of 2-[3-cyclopropyl-5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]ethynyl-trimethylsilane?
The InChIKey is CCUWPJZDYVSMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O5S2Si/c1-5-34(29,30)20-13-16(14-6-7-14)17(10-11-36(2,3)4)27-21(20)22-28-18-12-15(8-9-19(18)33-22)35(31,32)23(24,25)26/h8-9,12-14H,5-7H2,1-4H3.
What are the key properties of 2-[3-cyclopropyl-5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]ethynyl-trimethylsilane?
2-[3-cyclopropyl-5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]ethynyl-trimethylsilane has a molecular weight of 556.66 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyclopropyl-5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]ethynyl-trimethylsilane is sourced from PubChem (CID 178166371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).