3-ethyl-5-[4-(4-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole

C14H20N6S — CID 133334887

IUPAC3-ethyl-5-[4-(4-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole
SMILESCCc1nsc(N2CCCN(c3nccc(C)n3)CC2)n1
InChIInChI=1S/C14H20N6S/c1-3-12-17-14(21-18-12)20-8-4-7-19(9-10-20)13-15-6-5-11(2)16-13/h5-6H,3-4,7-10H2,1-2H3
InChIKeyHDOVYKYYKWFCOW-UHFFFAOYSA-N
MW304.42 g/mol
LogP1.92
Rot. Bonds3

About 3-ethyl-5-[4-(4-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole

3-ethyl-5-[4-(4-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole (PubChem CID 133334887) has the molecular formula C14H20N6S and a molecular weight of 304.42 g/mol. Its IUPAC name is 3-ethyl-5-[4-(4-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-ethyl-5-[4-(4-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole
PubChem CID133334887
Molecular FormulaC14H20N6S
Molecular Weight304.42 g/mol
Exact Mass304.15
IUPAC Name3-ethyl-5-[4-(4-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole
SMILESCCc1nsc(N2CCCN(c3nccc(C)n3)CC2)n1
InChIInChI=1S/C14H20N6S/c1-3-12-17-14(21-18-12)20-8-4-7-19(9-10-20)13-15-6-5-11(2)16-13/h5-6H,3-4,7-10H2,1-2H3
InChIKeyHDOVYKYYKWFCOW-UHFFFAOYSA-N
XLogP1.92
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-ethyl-5-[4-(4-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;4-methyl-2-pyrrolidin-1-ylpyrimidine
CID 178079017
4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine;dihydrochloride
CID 22152276
3-ethyl-5-(4-pyridin-4-ylpiperazin-1-yl)-1,2,4-thiadiazole
CID 133358660
4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine
CID 15132532
2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pyridine-3-sulfonamide
CID 133334856
5-[4-(4-chloro-8-fluoroquinolin-7-yl)-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole
CID 133334716
3-ethyl-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole
CID 133333050
2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanamine
CID 65270394
3-ethyl-5-[4-(6-fluoro-2-methylquinolin-4-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole
CID 133368413
5-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrazin-2-yl]-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole
CID 133328477
3-(methoxymethyl)-5-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]-1,2,4-thiadiazole
CID 163352124
3-ethyl-5-(4-pyridazin-3-ylpiperazin-1-yl)-1,2,4-thiadiazole
CID 166199012

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[4-(4-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-ethyl-5-[4-(4-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole (CID 133334887) is 3-ethyl-5-[4-(4-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-ethyl-5-[4-(4-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-ethyl-5-[4-(4-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole is CCc1nsc(N2CCCN(c3nccc(C)n3)CC2)n1.
What is the InChIKey of 3-ethyl-5-[4-(4-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole?
The InChIKey is HDOVYKYYKWFCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6S/c1-3-12-17-14(21-18-12)20-8-4-7-19(9-10-20)13-15-6-5-11(2)16-13/h5-6H,3-4,7-10H2,1-2H3.
What are the key properties of 3-ethyl-5-[4-(4-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole?
3-ethyl-5-[4-(4-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole has a molecular weight of 304.42 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[4-(4-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 133334887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).