N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfonylacetamide

C20H21N3O5S2 — CID 3163433

IUPACN-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfonylacetamide
SMILESCOc1ccc(Cc2nnc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)s2)cc1OC
InChIInChI=1S/C20H21N3O5S2/c1-13-4-7-15(8-5-13)30(25,26)12-18(24)21-20-23-22-19(29-20)11-14-6-9-16(27-2)17(10-14)28-3/h4-10H,11-12H2,1-3H3,(H,21,23,24)
InChIKeyFTZIFMZGPWOXGK-UHFFFAOYSA-N
MW447.54 g/mol
LogP2.87
Rot. Bonds8

About N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfonylacetamide

N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfonylacetamide (PubChem CID 3163433) has the molecular formula C20H21N3O5S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfonylacetamide.

Molecular Properties

Compound NameN-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfonylacetamide
PubChem CID3163433
Molecular FormulaC20H21N3O5S2
Molecular Weight447.54 g/mol
Exact Mass447.09
IUPAC NameN-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfonylacetamide
SMILESCOc1ccc(Cc2nnc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)s2)cc1OC
InChIInChI=1S/C20H21N3O5S2/c1-13-4-7-15(8-5-13)30(25,26)12-18(24)21-20-23-22-19(29-20)11-14-6-9-16(27-2)17(10-14)28-3/h4-10H,11-12H2,1-3H3,(H,21,23,24)
InChIKeyFTZIFMZGPWOXGK-UHFFFAOYSA-N
XLogP2.87
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylacetamide
CID 1077868
N-[5-[(E)-2-(4-methoxyphenyl)vinyl]-1,3,4-thiadiazol-2-yl]-2-(p-tolylthio)acetamide
CID 5931256
N-[5-(3,4-Dimethoxy-benzyl)-[1,3,4]thiadiazol-2-yl]-2-thiophen-2-yl-acetamide
CID 646403
N-[5-(3,4-Dimethoxy-benzyl)-[1,3,4]thiadiazol-2-yl]-2-methoxy-acetamide
CID 651157
N-[5-(3,4-dimethoxybenzyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 1091318
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylacetamide
CID 1214326
N-{5-[2-(Toluene-4-sulfonyl)-ethyl]-[1,3,4]thiadiazol-2-yl}-2-m-tolyloxy-acetamide
CID 1440651
N-[5-(4-Methoxy-benzyl)-[1,3,4]thiadiazol-2-yl]-2-p-tolylsulfanyl-acetamide
CID 1401114
N-[5-(3,4-dimethoxybenzyl)-1,3,4-thiadiazol-2-yl]-2-(2-methoxyphenyl)acetamide
CID 1086888
2-(3,4-dimethoxyphenyl)-N-[5-[2-[2-[5-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 89596865
2-Benzenesulfonyl-N-[5-(3,4-dimethoxy-benzyl)-[1,3,4]thiadiazol-2-yl]-acetamide
CID 3160802
N-[5-(3,4-dimethoxybenzyl)-1,3,4-thiadiazol-2-yl]-4-methoxybenzenesulfonamide
CID 1214318

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfonylacetamide?
The IUPAC name of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfonylacetamide (CID 3163433) is N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfonylacetamide.
What is the SMILES notation for N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfonylacetamide?
The canonical SMILES for N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfonylacetamide is COc1ccc(Cc2nnc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)s2)cc1OC.
What is the InChIKey of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfonylacetamide?
The InChIKey is FTZIFMZGPWOXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S2/c1-13-4-7-15(8-5-13)30(25,26)12-18(24)21-20-23-22-19(29-20)11-14-6-9-16(27-2)17(10-14)28-3/h4-10H,11-12H2,1-3H3,(H,21,23,24).
What are the key properties of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfonylacetamide?
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfonylacetamide has a molecular weight of 447.54 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfonylacetamide is sourced from PubChem (CID 3163433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).