N-(2,5-dimethoxyphenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide

C17H22N4O4S — CID 1392412

IUPACN-(2,5-dimethoxyphenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide
SMILESCOc1ccc(OC)c(NC(=O)CCC(=O)Nc2nnc(C(C)C)s2)c1
InChIInChI=1S/C17H22N4O4S/c1-10(2)16-20-21-17(26-16)19-15(23)8-7-14(22)18-12-9-11(24-3)5-6-13(12)25-4/h5-6,9-10H,7-8H2,1-4H3,(H,18,22)(H,19,21,23)
InChIKeyGDAROFKDFFINMY-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.04
Rot. Bonds8

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

N-(2,5-dimethoxyphenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide (PubChem CID 1392412) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide
PubChem CID1392412
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC NameN-(2,5-dimethoxyphenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide
SMILESCOc1ccc(OC)c(NC(=O)CCC(=O)Nc2nnc(C(C)C)s2)c1
InChIInChI=1S/C17H22N4O4S/c1-10(2)16-20-21-17(26-16)19-15(23)8-7-14(22)18-12-9-11(24-3)5-6-13(12)25-4/h5-6,9-10H,7-8H2,1-4H3,(H,18,22)(H,19,21,23)
InChIKeyGDAROFKDFFINMY-UHFFFAOYSA-N
XLogP3.04
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide (CID 1392412) is N-(2,5-dimethoxyphenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide is COc1ccc(OC)c(NC(=O)CCC(=O)Nc2nnc(C(C)C)s2)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide?
The InChIKey is GDAROFKDFFINMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-10(2)16-20-21-17(26-16)19-15(23)8-7-14(22)18-12-9-11(24-3)5-6-13(12)25-4/h5-6,9-10H,7-8H2,1-4H3,(H,18,22)(H,19,21,23).
What are the key properties of N-(2,5-dimethoxyphenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide?
N-(2,5-dimethoxyphenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide has a molecular weight of 378.45 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide is sourced from PubChem (CID 1392412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).