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

C23H24N4O2S3 — CID 16575989

IUPAC5-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-N-(2-phenylethyl)-1,3,4-thiadiazol-2-amine
SMILESCCOc1ccc(-c2nc(CSc3nnc(NCCc4ccccc4)s3)cs2)cc1OC
InChIInChI=1S/C23H24N4O2S3/c1-3-29-19-10-9-17(13-20(19)28-2)21-25-18(14-30-21)15-31-23-27-26-22(32-23)24-12-11-16-7-5-4-6-8-16/h4-10,13-14H,3,11-12,15H2,1-2H3,(H,24,26)
InChIKeySMDOBDSJUPLGST-UHFFFAOYSA-N
MW484.67 g/mol
LogP6.02
Rot. Bonds11

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

5-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-N-(2-phenylethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 16575989) has the molecular formula C23H24N4O2S3 and a molecular weight of 484.67 g/mol. Its IUPAC name is 5-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-N-(2-phenylethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-N-(2-phenylethyl)-1,3,4-thiadiazol-2-amine
PubChem CID16575989
Molecular FormulaC23H24N4O2S3
Molecular Weight484.67 g/mol
Exact Mass484.11
IUPAC Name5-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-N-(2-phenylethyl)-1,3,4-thiadiazol-2-amine
SMILESCCOc1ccc(-c2nc(CSc3nnc(NCCc4ccccc4)s3)cs2)cc1OC
InChIInChI=1S/C23H24N4O2S3/c1-3-29-19-10-9-17(13-20(19)28-2)21-25-18(14-30-21)15-31-23-27-26-22(32-23)24-12-11-16-7-5-4-6-8-16/h4-10,13-14H,3,11-12,15H2,1-2H3,(H,24,26)
InChIKeySMDOBDSJUPLGST-UHFFFAOYSA-N
XLogP6.02
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.67
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
CID 30050974
4-(1H-benzimidazol-2-ylsulfanylmethyl)-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole
CID 16539520
2-(4-ethoxy-3-methoxyphenyl)-4-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 55518748
methyl 4-[4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate
CID 60606047
N-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 4826071
4-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19731044
2-(4-chlorophenyl)-5-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 30051927
2-(4-ethoxy-3-methoxyphenyl)-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 37061583
N-(2-methoxyethyl)-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 43043669
2-(3,4-dimethoxyphenyl)-4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazole
CID 35039852
2-(4-ethoxy-3-methoxyphenyl)-4-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-1,3-thiazole
CID 55996511
2-(4-ethoxy-3-methoxyphenyl)-4-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 16511439

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-N-(2-phenylethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-N-(2-phenylethyl)-1,3,4-thiadiazol-2-amine (CID 16575989) is 5-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-N-(2-phenylethyl)-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-(2-phenylethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-N-(2-phenylethyl)-1,3,4-thiadiazol-2-amine is CCOc1ccc(-c2nc(CSc3nnc(NCCc4ccccc4)s3)cs2)cc1OC.
What is the InChIKey of 5-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-N-(2-phenylethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is SMDOBDSJUPLGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S3/c1-3-29-19-10-9-17(13-20(19)28-2)21-25-18(14-30-21)15-31-23-27-26-22(32-23)24-12-11-16-7-5-4-6-8-16/h4-10,13-14H,3,11-12,15H2,1-2H3,(H,24,26).
What are the key properties of 5-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-N-(2-phenylethyl)-1,3,4-thiadiazol-2-amine?
5-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-N-(2-phenylethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 484.67 g/mol, XLogP of 6.02, 11 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-(2-phenylethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 16575989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).