N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenyl-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide

C21H13ClF3N3O2S2 — CID 3635126

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenyl-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)C(Sc1nnc(-c2cccs2)o1)c1ccccc1
InChIInChI=1S/C21H13ClF3N3O2S2/c22-14-9-8-13(21(23,24)25)11-15(14)26-18(29)17(12-5-2-1-3-6-12)32-20-28-27-19(30-20)16-7-4-10-31-16/h1-11,17H,(H,26,29)
InChIKeyVTNCNCUMJSHYAA-UHFFFAOYSA-N
MW495.94 g/mol
LogP6.94
Rot. Bonds6

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenyl-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenyl-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide (PubChem CID 3635126) has the molecular formula C21H13ClF3N3O2S2 and a molecular weight of 495.94 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenyl-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenyl-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
PubChem CID3635126
Molecular FormulaC21H13ClF3N3O2S2
Molecular Weight495.94 g/mol
Exact Mass495.01
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenyl-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)C(Sc1nnc(-c2cccs2)o1)c1ccccc1
InChIInChI=1S/C21H13ClF3N3O2S2/c22-14-9-8-13(21(23,24)25)11-15(14)26-18(29)17(12-5-2-1-3-6-12)32-20-28-27-19(30-20)16-7-4-10-31-16/h1-11,17H,(H,26,29)
InChIKeyVTNCNCUMJSHYAA-UHFFFAOYSA-N
XLogP6.94
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.94
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenyl-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenyl-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide (CID 3635126) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenyl-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenyl-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenyl-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide is O=C(Nc1cc(C(F)(F)F)ccc1Cl)C(Sc1nnc(-c2cccs2)o1)c1ccccc1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenyl-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide?
The InChIKey is VTNCNCUMJSHYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF3N3O2S2/c22-14-9-8-13(21(23,24)25)11-15(14)26-18(29)17(12-5-2-1-3-6-12)32-20-28-27-19(30-20)16-7-4-10-31-16/h1-11,17H,(H,26,29).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenyl-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenyl-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 495.94 g/mol, XLogP of 6.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenyl-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 3635126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).