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

C12H22N4S — CID 164632064

IUPAC3-ethyl-5-[(2S)-2-ethyl-4-methyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole
SMILESCCc1nsc(N2CCCN(C)C[C@@H]2CC)n1
InChIInChI=1S/C12H22N4S/c1-4-10-9-15(3)7-6-8-16(10)12-13-11(5-2)14-17-12/h10H,4-9H2,1-3H3/t10-/m0/s1
InChIKeyRPJQMCKITVKQAX-JTQLQIEISA-N
MW254.40 g/mol
LogP2.02
Rot. Bonds3

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

3-ethyl-5-[(2S)-2-ethyl-4-methyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole (PubChem CID 164632064) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is 3-ethyl-5-[(2S)-2-ethyl-4-methyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-ethyl-5-[(2S)-2-ethyl-4-methyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole
PubChem CID164632064
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC Name3-ethyl-5-[(2S)-2-ethyl-4-methyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole
SMILESCCc1nsc(N2CCCN(C)C[C@@H]2CC)n1
InChIInChI=1S/C12H22N4S/c1-4-10-9-15(3)7-6-8-16(10)12-13-11(5-2)14-17-12/h10H,4-9H2,1-3H3/t10-/m0/s1
InChIKeyRPJQMCKITVKQAX-JTQLQIEISA-N
XLogP2.02
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-Cyclopropyl-5-(4-methyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole
CID 71924245
3-[[cycloheptyl(methyl)amino]methyl]-N,N-dimethyl-1,2,4-thiadiazol-5-amine
CID 71852857
3-Ethyl-5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,2,4-thiadiazole
CID 71861523
5-(Azepan-1-yl)-3-ethyl-1,2,4-thiadiazole
CID 71866359
3-Propan-2-yl-5-(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,2,4-thiadiazole
CID 71924184
3-methyl-5-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]-1,2,4-thiadiazole
CID 99811991
2-[4-(3-Ethyl-1,2,4-thiadiazol-5-yl)-2,6-dimethylpiperazin-1-yl]acetonitrile
CID 126829220
1-(3-Methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane
CID 54595871
3-[[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methyl]-N,N-dimethyl-1,2,4-thiadiazol-5-amine
CID 75441859
5-[4-(2,2-Difluoroethyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole
CID 133328605
3-Ethyl-5-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole
CID 133328717
5-[4-(2,2-Difluoroethyl)-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole
CID 133328731

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[(2S)-2-ethyl-4-methyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-ethyl-5-[(2S)-2-ethyl-4-methyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole (CID 164632064) is 3-ethyl-5-[(2S)-2-ethyl-4-methyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-ethyl-5-[(2S)-2-ethyl-4-methyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-ethyl-5-[(2S)-2-ethyl-4-methyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole is CCc1nsc(N2CCCN(C)C[C@@H]2CC)n1.
What is the InChIKey of 3-ethyl-5-[(2S)-2-ethyl-4-methyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole?
The InChIKey is RPJQMCKITVKQAX-JTQLQIEISA-N. The full InChI is InChI=1S/C12H22N4S/c1-4-10-9-15(3)7-6-8-16(10)12-13-11(5-2)14-17-12/h10H,4-9H2,1-3H3/t10-/m0/s1.
What are the key properties of 3-ethyl-5-[(2S)-2-ethyl-4-methyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole?
3-ethyl-5-[(2S)-2-ethyl-4-methyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole has a molecular weight of 254.40 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[(2S)-2-ethyl-4-methyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 164632064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).