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

C19H19N3O3S2 — CID 1214326

IUPACN-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylacetamide
SMILESCOc1ccc(Cc2nnc(NC(=O)CSc3ccccc3)s2)cc1OC
InChIInChI=1S/C19H19N3O3S2/c1-24-15-9-8-13(10-16(15)25-2)11-18-21-22-19(27-18)20-17(23)12-26-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H,20,22,23)
InChIKeyUBKRBFXQTPELRS-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.88
Rot. Bonds8

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

N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylacetamide (PubChem CID 1214326) has the molecular formula C19H19N3O3S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylacetamide
PubChem CID1214326
Molecular FormulaC19H19N3O3S2
Molecular Weight401.51 g/mol
Exact Mass401.09
IUPAC NameN-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylacetamide
SMILESCOc1ccc(Cc2nnc(NC(=O)CSc3ccccc3)s2)cc1OC
InChIInChI=1S/C19H19N3O3S2/c1-24-15-9-8-13(10-16(15)25-2)11-18-21-22-19(27-18)20-17(23)12-26-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H,20,22,23)
InChIKeyUBKRBFXQTPELRS-UHFFFAOYSA-N
XLogP3.88
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(E)-3-(3,4-Dimethoxy-phenyl)-N-(5-isopropyl-[1,3,4]thiadiazol-2-yl)-acrylamide
CID 729841
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylacetamide
CID 1077868
2-(4-chlorophenyl)sulfanyl-N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 1400297
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-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
CID 648470
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1086848
N-[5-(3,4-Dimethoxy-benzyl)-[1,3,4]thiadiazol-2-yl]-2-ethoxy-acetamide
CID 648343
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-butoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[(4-methylphenyl)thio]acetamide
CID 2199177
N-[5-(3,4-dimethoxybenzyl)-1,3,4-thiadiazol-2-yl]-2-[(4-methylphenyl)sulfonyl]acetamide
CID 3163433

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylacetamide?
The IUPAC name of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylacetamide (CID 1214326) is N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylacetamide.
What is the SMILES notation for N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylacetamide?
The canonical SMILES for N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylacetamide is COc1ccc(Cc2nnc(NC(=O)CSc3ccccc3)s2)cc1OC.
What is the InChIKey of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylacetamide?
The InChIKey is UBKRBFXQTPELRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S2/c1-24-15-9-8-13(10-16(15)25-2)11-18-21-22-19(27-18)20-17(23)12-26-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H,20,22,23).
What are the key properties of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylacetamide?
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylacetamide has a molecular weight of 401.51 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-phenylsulfanylacetamide is sourced from PubChem (CID 1214326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).