N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(5-ethyl-1,3,4-thiadiazol-2-yl)butanediamide

C18H24N4O4S — CID 2022191

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(5-ethyl-1,3,4-thiadiazol-2-yl)butanediamide
SMILESCCc1nnc(NC(=O)CCC(=O)NCCc2ccc(OC)c(OC)c2)s1
InChIInChI=1S/C18H24N4O4S/c1-4-17-21-22-18(27-17)20-16(24)8-7-15(23)19-10-9-12-5-6-13(25-2)14(11-12)26-3/h5-6,11H,4,7-10H2,1-3H3,(H,19,23)(H,20,22,24)
InChIKeyGTKUVNUTYOCJFK-UHFFFAOYSA-N
MW392.48 g/mol
LogP2.20
Rot. Bonds10

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(5-ethyl-1,3,4-thiadiazol-2-yl)butanediamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(5-ethyl-1,3,4-thiadiazol-2-yl)butanediamide (PubChem CID 2022191) has the molecular formula C18H24N4O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(5-ethyl-1,3,4-thiadiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(5-ethyl-1,3,4-thiadiazol-2-yl)butanediamide
PubChem CID2022191
Molecular FormulaC18H24N4O4S
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(5-ethyl-1,3,4-thiadiazol-2-yl)butanediamide
SMILESCCc1nnc(NC(=O)CCC(=O)NCCc2ccc(OC)c(OC)c2)s1
InChIInChI=1S/C18H24N4O4S/c1-4-17-21-22-18(27-17)20-16(24)8-7-15(23)19-10-9-12-5-6-13(25-2)14(11-12)26-3/h5-6,11H,4,7-10H2,1-3H3,(H,19,23)(H,20,22,24)
InChIKeyGTKUVNUTYOCJFK-UHFFFAOYSA-N
XLogP2.20
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-methoxyphenyl)methyl]-N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanediamide
CID 1400473
4-[4-(3-fluoro-4-methoxybenzyl)piperazin-1-yl]-N-[(2Z)-5-(2-methylpropyl)-1,3,4-thiadiazol-2(3H)-ylidene]-4-oxobutanamide
CID 3292212
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-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylacetamide
CID 1214326
N-(5-Isopropyl-[1,3,4]thiadiazol-2-yl)-N'-(2-methoxy-benzyl)-succinamide
CID 1400789
N-(2-Methoxy-benzyl)-N'-(5-propyl-[1,3,4]thiadiazol-2-yl)-succinamide
CID 1414750
N-[2-(3,4-Dimethoxy-phenyl)-ethyl]-N'-(5-isopropyl-[1,3,4]thiadiazol-2-yl)-succinamide
CID 1623260
N-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 2215518
N-[5-(3,4-dimethoxybenzyl)-1,3,4-thiadiazol-2-yl]tetrahydrofuran-2-carboxamide
CID 3155136
4-[4-(3-fluoro-4-methoxybenzyl)piperazin-1-yl]-4-oxo-N-[(2Z)-5-propyl-1,3,4-thiadiazol-2(3H)-ylidene]butanamide
CID 4282665

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(5-ethyl-1,3,4-thiadiazol-2-yl)butanediamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(5-ethyl-1,3,4-thiadiazol-2-yl)butanediamide (CID 2022191) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(5-ethyl-1,3,4-thiadiazol-2-yl)butanediamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(5-ethyl-1,3,4-thiadiazol-2-yl)butanediamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(5-ethyl-1,3,4-thiadiazol-2-yl)butanediamide is CCc1nnc(NC(=O)CCC(=O)NCCc2ccc(OC)c(OC)c2)s1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(5-ethyl-1,3,4-thiadiazol-2-yl)butanediamide?
The InChIKey is GTKUVNUTYOCJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S/c1-4-17-21-22-18(27-17)20-16(24)8-7-15(23)19-10-9-12-5-6-13(25-2)14(11-12)26-3/h5-6,11H,4,7-10H2,1-3H3,(H,19,23)(H,20,22,24).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(5-ethyl-1,3,4-thiadiazol-2-yl)butanediamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(5-ethyl-1,3,4-thiadiazol-2-yl)butanediamide has a molecular weight of 392.48 g/mol, XLogP of 2.20, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(5-ethyl-1,3,4-thiadiazol-2-yl)butanediamide is sourced from PubChem (CID 2022191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).