2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]acetamide

C20H19Cl2N3O2S2 — CID 17321771

IUPAC2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOc1ccc(CCc2nnc(NC(=O)CSCc3ccc(Cl)c(Cl)c3)s2)cc1
InChIInChI=1S/C20H19Cl2N3O2S2/c1-27-15-6-2-13(3-7-15)5-9-19-24-25-20(29-19)23-18(26)12-28-11-14-4-8-16(21)17(22)10-14/h2-4,6-8,10H,5,9,11-12H2,1H3,(H,23,25,26)
InChIKeyIBNKUZRXEGYZAA-UHFFFAOYSA-N
MW468.43 g/mol
LogP5.51
Rot. Bonds9

About 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]acetamide

2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 17321771) has the molecular formula C20H19Cl2N3O2S2 and a molecular weight of 468.43 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID17321771
Molecular FormulaC20H19Cl2N3O2S2
Molecular Weight468.43 g/mol
Exact Mass467.03
IUPAC Name2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOc1ccc(CCc2nnc(NC(=O)CSCc3ccc(Cl)c(Cl)c3)s2)cc1
InChIInChI=1S/C20H19Cl2N3O2S2/c1-27-15-6-2-13(3-7-15)5-9-19-24-25-20(29-19)23-18(26)12-28-11-14-4-8-16(21)17(22)10-14/h2-4,6-8,10H,5,9,11-12H2,1H3,(H,23,25,26)
InChIKeyIBNKUZRXEGYZAA-UHFFFAOYSA-N
XLogP5.51
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.43
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)propanamide
CID 17321847
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 17321788
2-(3,4-dichlorophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 1247271
(2R)-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]oxolane-2-carboxamide
CID 41145379
N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-(2-nitrophenyl)acetamide
CID 17320302
4-chloro-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 17319926
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)propanamide
CID 7337495
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)acetamide
CID 35540738
methyl 4-chloro-3-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate
CID 92681215
4-methoxy-N-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3732616
N-[5-[2-(4-methoxyphenoxy)ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 71946087
2-ethyl-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]hexanamide
CID 17320485

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 17321771) is 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]acetamide is COc1ccc(CCc2nnc(NC(=O)CSCc3ccc(Cl)c(Cl)c3)s2)cc1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is IBNKUZRXEGYZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O2S2/c1-27-15-6-2-13(3-7-15)5-9-19-24-25-20(29-19)23-18(26)12-28-11-14-4-8-16(21)17(22)10-14/h2-4,6-8,10H,5,9,11-12H2,1H3,(H,23,25,26).
What are the key properties of 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 468.43 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 17321771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).