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

C15H22N6S — CID 99106721

IUPAC(2S)-2-[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methyl]pentanedinitrile
SMILESCCc1nsc(N2CCCN(C[C@@H](C#N)CCC#N)CC2)n1
InChIInChI=1S/C15H22N6S/c1-2-14-18-15(22-19-14)21-8-4-7-20(9-10-21)12-13(11-17)5-3-6-16/h13H,2-5,7-10,12H2,1H3/t13-/m1/s1
InChIKeyGJCUBZSATKWJPR-CYBMUJFWSA-N
MW318.45 g/mol
LogP2.06
Rot. Bonds6

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

(2S)-2-[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methyl]pentanedinitrile (PubChem CID 99106721) has the molecular formula C15H22N6S and a molecular weight of 318.45 g/mol. Its IUPAC name is (2S)-2-[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methyl]pentanedinitrile.

Molecular Properties

Compound Name(2S)-2-[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methyl]pentanedinitrile
PubChem CID99106721
Molecular FormulaC15H22N6S
Molecular Weight318.45 g/mol
Exact Mass318.16
IUPAC Name(2S)-2-[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methyl]pentanedinitrile
SMILESCCc1nsc(N2CCCN(C[C@@H](C#N)CCC#N)CC2)n1
InChIInChI=1S/C15H22N6S/c1-2-14-18-15(22-19-14)21-8-4-7-20(9-10-21)12-13(11-17)5-3-6-16/h13H,2-5,7-10,12H2,1H3/t13-/m1/s1
InChIKeyGJCUBZSATKWJPR-CYBMUJFWSA-N
XLogP2.06
TPSA79.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methyl]pentanedinitrile with MolForge

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Related Compounds

2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pentanenitrile
CID 65272549
2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanamine
CID 65270394
(2R)-2-[[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]methyl]pentanedinitrile
CID 124881086
(2S)-2-[[4-[(1R)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]pentanedinitrile
CID 95339669
3-ethyl-5-(4-propylpiperazin-1-yl)-1,2,4-thiadiazole
CID 90141837
(2S)-2-(4-chlorophenyl)-2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetonitrile
CID 124844080
4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]quinoline-2-carbonitrile
CID 133334912
3-ethyl-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole
CID 133333050
3-ethyl-5-[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole;hydrochloride
CID 120901595
3-ethyl-5-[4-(3-fluoropropyl)piperazin-1-yl]-1,2,4-thiadiazole
CID 126817237
3-ethyl-5-[4-(2-methoxyethyl)piperazin-1-yl]-1,2,4-thiadiazole
CID 133328564
3-ethyl-5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-1,2,4-thiadiazole
CID 133328707

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methyl]pentanedinitrile?
The IUPAC name of (2S)-2-[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methyl]pentanedinitrile (CID 99106721) is (2S)-2-[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methyl]pentanedinitrile.
What is the SMILES notation for (2S)-2-[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methyl]pentanedinitrile?
The canonical SMILES for (2S)-2-[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methyl]pentanedinitrile is CCc1nsc(N2CCCN(C[C@@H](C#N)CCC#N)CC2)n1.
What is the InChIKey of (2S)-2-[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methyl]pentanedinitrile?
The InChIKey is GJCUBZSATKWJPR-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H22N6S/c1-2-14-18-15(22-19-14)21-8-4-7-20(9-10-21)12-13(11-17)5-3-6-16/h13H,2-5,7-10,12H2,1H3/t13-/m1/s1.
What are the key properties of (2S)-2-[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methyl]pentanedinitrile?
(2S)-2-[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methyl]pentanedinitrile has a molecular weight of 318.45 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methyl]pentanedinitrile is sourced from PubChem (CID 99106721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).