2-(4-cyclohexylphenoxy)-N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide

C23H23N5O2S — CID 5114131

IUPAC2-(4-cyclohexylphenoxy)-N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
SMILESO=C(COc1ccc(C2CCCCC2)cc1)Nc1cccc(-c2nn3cnnc3s2)c1
InChIInChI=1S/C23H23N5O2S/c29-21(14-30-20-11-9-17(10-12-20)16-5-2-1-3-6-16)25-19-8-4-7-18(13-19)22-27-28-15-24-26-23(28)31-22/h4,7-13,15-16H,1-3,5-6,14H2,(H,25,29)
InChIKeyTYWCAMGFWDTPSU-UHFFFAOYSA-N
MW433.54 g/mol
LogP4.92
Rot. Bonds6

About 2-(4-cyclohexylphenoxy)-N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide

2-(4-cyclohexylphenoxy)-N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide (PubChem CID 5114131) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is 2-(4-cyclohexylphenoxy)-N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-cyclohexylphenoxy)-N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
PubChem CID5114131
Molecular FormulaC23H23N5O2S
Molecular Weight433.54 g/mol
Exact Mass433.16
IUPAC Name2-(4-cyclohexylphenoxy)-N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
SMILESO=C(COc1ccc(C2CCCCC2)cc1)Nc1cccc(-c2nn3cnnc3s2)c1
InChIInChI=1S/C23H23N5O2S/c29-21(14-30-20-11-9-17(10-12-20)16-5-2-1-3-6-16)25-19-8-4-7-18(13-19)22-27-28-15-24-26-23(28)31-22/h4,7-13,15-16H,1-3,5-6,14H2,(H,25,29)
InChIKeyTYWCAMGFWDTPSU-UHFFFAOYSA-N
XLogP4.92
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohexylphenoxy)-N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide?
The IUPAC name of 2-(4-cyclohexylphenoxy)-N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide (CID 5114131) is 2-(4-cyclohexylphenoxy)-N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide.
What is the SMILES notation for 2-(4-cyclohexylphenoxy)-N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide?
The canonical SMILES for 2-(4-cyclohexylphenoxy)-N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide is O=C(COc1ccc(C2CCCCC2)cc1)Nc1cccc(-c2nn3cnnc3s2)c1.
What is the InChIKey of 2-(4-cyclohexylphenoxy)-N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide?
The InChIKey is TYWCAMGFWDTPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S/c29-21(14-30-20-11-9-17(10-12-20)16-5-2-1-3-6-16)25-19-8-4-7-18(13-19)22-27-28-15-24-26-23(28)31-22/h4,7-13,15-16H,1-3,5-6,14H2,(H,25,29).
What are the key properties of 2-(4-cyclohexylphenoxy)-N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide?
2-(4-cyclohexylphenoxy)-N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide has a molecular weight of 433.54 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohexylphenoxy)-N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide is sourced from PubChem (CID 5114131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).