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

C17H22N4O2S — CID 941605

IUPACN-(4-ethylphenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide
SMILESCCc1ccc(NC(=O)CCC(=O)Nc2nnc(C(C)C)s2)cc1
InChIInChI=1S/C17H22N4O2S/c1-4-12-5-7-13(8-6-12)18-14(22)9-10-15(23)19-17-21-20-16(24-17)11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,18,22)(H,19,21,23)
InChIKeyCJSUOEGMILOLHS-UHFFFAOYSA-N
MW346.46 g/mol
LogP3.58
Rot. Bonds7

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

N-(4-ethylphenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide (PubChem CID 941605) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is N-(4-ethylphenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide
PubChem CID941605
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC NameN-(4-ethylphenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide
SMILESCCc1ccc(NC(=O)CCC(=O)Nc2nnc(C(C)C)s2)cc1
InChIInChI=1S/C17H22N4O2S/c1-4-12-5-7-13(8-6-12)18-14(22)9-10-15(23)19-17-21-20-16(24-17)11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,18,22)(H,19,21,23)
InChIKeyCJSUOEGMILOLHS-UHFFFAOYSA-N
XLogP3.58
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide?
The IUPAC name of N-(4-ethylphenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide (CID 941605) is N-(4-ethylphenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide.
What is the SMILES notation for N-(4-ethylphenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide?
The canonical SMILES for N-(4-ethylphenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide is CCc1ccc(NC(=O)CCC(=O)Nc2nnc(C(C)C)s2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide?
The InChIKey is CJSUOEGMILOLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-4-12-5-7-13(8-6-12)18-14(22)9-10-15(23)19-17-21-20-16(24-17)11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,18,22)(H,19,21,23).
What are the key properties of N-(4-ethylphenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide?
N-(4-ethylphenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide has a molecular weight of 346.46 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide is sourced from PubChem (CID 941605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).