N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide

C21H20N4O4S2 — CID 26184271

IUPACN-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(CC(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)cc(OC)c1OC
InChIInChI=1S/C21H20N4O4S2/c1-27-16-8-15(9-17(28-2)19(16)29-3)10-18(26)23-20-24-25-21(31-20)30-12-14-6-4-13(11-22)5-7-14/h4-9H,10,12H2,1-3H3,(H,23,24,26)
InChIKeyKPQVHNASAJZZOK-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.91
Rot. Bonds9

About N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide

N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 26184271) has the molecular formula C21H20N4O4S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
PubChem CID26184271
Molecular FormulaC21H20N4O4S2
Molecular Weight456.55 g/mol
Exact Mass456.09
IUPAC NameN-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(CC(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)cc(OC)c1OC
InChIInChI=1S/C21H20N4O4S2/c1-27-16-8-15(9-17(28-2)19(16)29-3)10-18(26)23-20-24-25-21(31-20)30-12-14-6-4-13(11-22)5-7-14/h4-9H,10,12H2,1-3H3,(H,23,24,26)
InChIKeyKPQVHNASAJZZOK-UHFFFAOYSA-N
XLogP3.91
TPSA106.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,4-dimethylphenyl)acetamide
CID 8912682
N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 55382470
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 29456628
2-(2-cyanophenoxy)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 8912753
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-methylphenoxy)acetamide
CID 8912733
2-(2-chloro-6-fluorophenyl)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 2458256
N-[4-[[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-4-oxobutyl]-4-methoxybenzamide
CID 55623673
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-methylphenyl)sulfanylacetamide
CID 29298321
3-(2-chlorophenyl)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 29456625
2-(5-acetyl-2-methoxyphenyl)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 16557207
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetamide
CID 16557152
2-(5-acetyl-2-methoxyphenyl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 43024646

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide?
The IUPAC name of N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide (CID 26184271) is N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide.
What is the SMILES notation for N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide?
The canonical SMILES for N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide is COc1cc(CC(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)cc(OC)c1OC.
What is the InChIKey of N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide?
The InChIKey is KPQVHNASAJZZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S2/c1-27-16-8-15(9-17(28-2)19(16)29-3)10-18(26)23-20-24-25-21(31-20)30-12-14-6-4-13(11-22)5-7-14/h4-9H,10,12H2,1-3H3,(H,23,24,26).
What are the key properties of N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide?
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 456.55 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 26184271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).