2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide

C18H14ClF3N4O3S — CID 2608505

IUPAC2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)Cc1noc(CSc2ncc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C18H14ClF3N4O3S/c1-28-13-5-3-2-4-12(13)24-15(27)7-14-25-16(29-26-14)9-30-17-11(19)6-10(8-23-17)18(20,21)22/h2-6,8H,7,9H2,1H3,(H,24,27)
InChIKeyFSCZGDXQCSTRBZ-UHFFFAOYSA-N
MW458.85 g/mol
LogP4.62
Rot. Bonds7

About 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide

2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide (PubChem CID 2608505) has the molecular formula C18H14ClF3N4O3S and a molecular weight of 458.85 g/mol. Its IUPAC name is 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide
PubChem CID2608505
Molecular FormulaC18H14ClF3N4O3S
Molecular Weight458.85 g/mol
Exact Mass458.04
IUPAC Name2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)Cc1noc(CSc2ncc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C18H14ClF3N4O3S/c1-28-13-5-3-2-4-12(13)24-15(27)7-14-25-16(29-26-14)9-30-17-11(19)6-10(8-23-17)18(20,21)22/h2-6,8H,7,9H2,1H3,(H,24,27)
InChIKeyFSCZGDXQCSTRBZ-UHFFFAOYSA-N
XLogP4.62
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.85
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide (CID 2608505) is 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)Cc1noc(CSc2ncc(C(F)(F)F)cc2Cl)n1.
What is the InChIKey of 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide?
The InChIKey is FSCZGDXQCSTRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4O3S/c1-28-13-5-3-2-4-12(13)24-15(27)7-14-25-16(29-26-14)9-30-17-11(19)6-10(8-23-17)18(20,21)22/h2-6,8H,7,9H2,1H3,(H,24,27).
What are the key properties of 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide?
2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 458.85 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 2608505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).