5-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine

C22H21FN4O2S3 — CID 36985907

IUPAC5-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
SMILESCCOc1ccc(-c2nc(CSc3nnc(NCc4ccc(F)cc4)s3)cs2)cc1OC
InChIInChI=1S/C22H21FN4O2S3/c1-3-29-18-9-6-15(10-19(18)28-2)20-25-17(12-30-20)13-31-22-27-26-21(32-22)24-11-14-4-7-16(23)8-5-14/h4-10,12H,3,11,13H2,1-2H3,(H,24,26)
InChIKeyFYUNNNIKBZZVAY-UHFFFAOYSA-N
MW488.64 g/mol
LogP6.11
Rot. Bonds10

About 5-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine

5-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 36985907) has the molecular formula C22H21FN4O2S3 and a molecular weight of 488.64 g/mol. Its IUPAC name is 5-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID36985907
Molecular FormulaC22H21FN4O2S3
Molecular Weight488.64 g/mol
Exact Mass488.08
IUPAC Name5-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
SMILESCCOc1ccc(-c2nc(CSc3nnc(NCc4ccc(F)cc4)s3)cs2)cc1OC
InChIInChI=1S/C22H21FN4O2S3/c1-3-29-18-9-6-15(10-19(18)28-2)20-25-17(12-30-20)13-31-22-27-26-21(32-22)24-11-14-4-7-16(23)8-5-14/h4-10,12H,3,11,13H2,1-2H3,(H,24,26)
InChIKeyFYUNNNIKBZZVAY-UHFFFAOYSA-N
XLogP6.11
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.64
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine (CID 36985907) is 5-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine is CCOc1ccc(-c2nc(CSc3nnc(NCc4ccc(F)cc4)s3)cs2)cc1OC.
What is the InChIKey of 5-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is FYUNNNIKBZZVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2S3/c1-3-29-18-9-6-15(10-19(18)28-2)20-25-17(12-30-20)13-31-22-27-26-21(32-22)24-11-14-4-7-16(23)8-5-14/h4-10,12H,3,11,13H2,1-2H3,(H,24,26).
What are the key properties of 5-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine?
5-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 488.64 g/mol, XLogP of 6.11, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 36985907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).