5-(4,4-dimethylazepan-1-yl)-3-methyl-1,2,4-thiadiazole

C11H19N3S — CID 133323324

IUPAC5-(4,4-dimethylazepan-1-yl)-3-methyl-1,2,4-thiadiazole
SMILESCc1nsc(N2CCCC(C)(C)CC2)n1
InChIInChI=1S/C11H19N3S/c1-9-12-10(15-13-9)14-7-4-5-11(2,3)6-8-14/h4-8H2,1-3H3
InChIKeyBEKRVBYNIZUCRF-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.86
Rot. Bonds1

About 5-(4,4-dimethylazepan-1-yl)-3-methyl-1,2,4-thiadiazole

5-(4,4-dimethylazepan-1-yl)-3-methyl-1,2,4-thiadiazole (PubChem CID 133323324) has the molecular formula C11H19N3S and a molecular weight of 225.36 g/mol. Its IUPAC name is 5-(4,4-dimethylazepan-1-yl)-3-methyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(4,4-dimethylazepan-1-yl)-3-methyl-1,2,4-thiadiazole
PubChem CID133323324
Molecular FormulaC11H19N3S
Molecular Weight225.36 g/mol
Exact Mass225.13
IUPAC Name5-(4,4-dimethylazepan-1-yl)-3-methyl-1,2,4-thiadiazole
SMILESCc1nsc(N2CCCC(C)(C)CC2)n1
InChIInChI=1S/C11H19N3S/c1-9-12-10(15-13-9)14-7-4-5-11(2,3)6-8-14/h4-8H2,1-3H3
InChIKeyBEKRVBYNIZUCRF-UHFFFAOYSA-N
XLogP2.86
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4,4-dimethylpiperidin-1-yl)-1,2,4-thiadiazol-3-amine
CID 66280995
5-(4-chloroazepan-1-yl)-3-methyl-1,2,4-thiadiazole
CID 127004433
1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-(trifluoromethyl)piperidine-4-carboxylic acid
CID 154785114
(1-aminocyclopropyl)-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
CID 119894997
4-chloro-2-(4,4-dimethylazepan-1-yl)-1,3-thiazole
CID 83157208
1-[2-(4,4-dimethylazepan-1-yl)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 65286872
5-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole
CID 133334882
5-[(3S)-3-ethylpiperidin-1-yl]-3-methyl-1,2,4-thiadiazole
CID 99811960
1-(3-amino-1,2,4-thiadiazol-5-yl)-4-methylazepan-4-ol
CID 107408949
5-[4-(fluoromethyl)piperidin-1-yl]-3-methyl-1,2,4-thiadiazole
CID 126790732
3-methyl-5-[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole;hydrochloride
CID 120901233
5-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole
CID 65273172

Frequently Asked Questions

What is the IUPAC name of 5-(4,4-dimethylazepan-1-yl)-3-methyl-1,2,4-thiadiazole?
The IUPAC name of 5-(4,4-dimethylazepan-1-yl)-3-methyl-1,2,4-thiadiazole (CID 133323324) is 5-(4,4-dimethylazepan-1-yl)-3-methyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-(4,4-dimethylazepan-1-yl)-3-methyl-1,2,4-thiadiazole?
The canonical SMILES for 5-(4,4-dimethylazepan-1-yl)-3-methyl-1,2,4-thiadiazole is Cc1nsc(N2CCCC(C)(C)CC2)n1.
What is the InChIKey of 5-(4,4-dimethylazepan-1-yl)-3-methyl-1,2,4-thiadiazole?
The InChIKey is BEKRVBYNIZUCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3S/c1-9-12-10(15-13-9)14-7-4-5-11(2,3)6-8-14/h4-8H2,1-3H3.
What are the key properties of 5-(4,4-dimethylazepan-1-yl)-3-methyl-1,2,4-thiadiazole?
5-(4,4-dimethylazepan-1-yl)-3-methyl-1,2,4-thiadiazole has a molecular weight of 225.36 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-dimethylazepan-1-yl)-3-methyl-1,2,4-thiadiazole is sourced from PubChem (CID 133323324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).