1-(3,4-dimethoxyphenyl)-2-[[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone

C20H21N3O3S2 — CID 110829954

IUPAC1-(3,4-dimethoxyphenyl)-2-[[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone
SMILESCOc1ccc(C(=O)CNc2nnc(SCc3ccccc3C)s2)cc1OC
InChIInChI=1S/C20H21N3O3S2/c1-13-6-4-5-7-15(13)12-27-20-23-22-19(28-20)21-11-16(24)14-8-9-17(25-2)18(10-14)26-3/h4-10H,11-12H2,1-3H3,(H,21,22)
InChIKeyIKSYHUUSSKRDIA-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.45
Rot. Bonds9

About 1-(3,4-dimethoxyphenyl)-2-[[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone

1-(3,4-dimethoxyphenyl)-2-[[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone (PubChem CID 110829954) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone
PubChem CID110829954
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone
SMILESCOc1ccc(C(=O)CNc2nnc(SCc3ccccc3C)s2)cc1OC
InChIInChI=1S/C20H21N3O3S2/c1-13-6-4-5-7-15(13)12-27-20-23-22-19(28-20)21-11-16(24)14-8-9-17(25-2)18(10-14)26-3/h4-10H,11-12H2,1-3H3,(H,21,22)
InChIKeyIKSYHUUSSKRDIA-UHFFFAOYSA-N
XLogP4.45
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-(3,4-dimethoxyphenyl)-2-[[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone with MolForge

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Related Compounds

1-(3,4-dimethoxyphenyl)-2-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)amino]ethanone
CID 110829944
1-(3,4-dimethoxyphenyl)-2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]ethanone
CID 110829963
1-(3-bromo-4-methoxyphenyl)-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone
CID 110826055
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-(3-fluoro-4-methylphenyl)ethanone
CID 110830457
1-(3-chloro-4-methoxyphenyl)-2-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)amino]ethanone
CID 110827613
1-(3,4-dimethoxyphenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7965296
4-methyl-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864320
N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]naphthalene-2-carboxamide
CID 44957715
2-ethoxy-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1266603
N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide
CID 18864357
2-ethyl-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 40833553
N-[(2-chlorophenyl)methyl]-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 110826573

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone (CID 110829954) is 1-(3,4-dimethoxyphenyl)-2-[[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone is COc1ccc(C(=O)CNc2nnc(SCc3ccccc3C)s2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone?
The InChIKey is IKSYHUUSSKRDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-13-6-4-5-7-15(13)12-27-20-23-22-19(28-20)21-11-16(24)14-8-9-17(25-2)18(10-14)26-3/h4-10H,11-12H2,1-3H3,(H,21,22).
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone?
1-(3,4-dimethoxyphenyl)-2-[[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone has a molecular weight of 415.54 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone is sourced from PubChem (CID 110829954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).