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

C15H26N4S — CID 133334882

IUPAC5-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole
SMILESCc1nsc(N2CCCN(CC3CCCCC3)CC2)n1
InChIInChI=1S/C15H26N4S/c1-13-16-15(20-17-13)19-9-5-8-18(10-11-19)12-14-6-3-2-4-7-14/h14H,2-12H2,1H3
InChIKeyCODYKDZJSJEWIE-UHFFFAOYSA-N
MW294.47 g/mol
LogP2.94
Rot. Bonds3

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

5-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole (PubChem CID 133334882) has the molecular formula C15H26N4S and a molecular weight of 294.47 g/mol. Its IUPAC name is 5-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole
PubChem CID133334882
Molecular FormulaC15H26N4S
Molecular Weight294.47 g/mol
Exact Mass294.19
IUPAC Name5-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole
SMILESCc1nsc(N2CCCN(CC3CCCCC3)CC2)n1
InChIInChI=1S/C15H26N4S/c1-13-16-15(20-17-13)19-9-5-8-18(10-11-19)12-14-6-3-2-4-7-14/h14H,2-12H2,1H3
InChIKeyCODYKDZJSJEWIE-UHFFFAOYSA-N
XLogP2.94
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.47
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole
CID 65273172
5-[(3S)-3-ethylpiperidin-1-yl]-3-methyl-1,2,4-thiadiazole
CID 99811960
cycloheptyl-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
CID 71926251
5-[4-(fluoromethyl)piperidin-1-yl]-3-methyl-1,2,4-thiadiazole
CID 126790732
3-methyl-5-(4-prop-2-ynylpiperazin-1-yl)-1,2,4-thiadiazole
CID 133345090
5-(4-chloroazepan-1-yl)-3-methyl-1,2,4-thiadiazole
CID 127004433
3-methyl-5-[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole;hydrochloride
CID 120901233
N-[[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]methyl]ethanamine
CID 65272861
5-(4,4-dimethylazepan-1-yl)-3-methyl-1,2,4-thiadiazole
CID 133323324
2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethanethioamide
CID 65268198
5-(3-ethylpyrrolidin-1-yl)-3-methyl-1,2,4-thiadiazole
CID 127447355
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanone
CID 119895033

Frequently Asked Questions

What is the IUPAC name of 5-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole?
The IUPAC name of 5-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole (CID 133334882) is 5-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole?
The canonical SMILES for 5-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole is Cc1nsc(N2CCCN(CC3CCCCC3)CC2)n1.
What is the InChIKey of 5-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole?
The InChIKey is CODYKDZJSJEWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4S/c1-13-16-15(20-17-13)19-9-5-8-18(10-11-19)12-14-6-3-2-4-7-14/h14H,2-12H2,1H3.
What are the key properties of 5-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole?
5-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole has a molecular weight of 294.47 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole is sourced from PubChem (CID 133334882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).