[(9R)-1,4-dioxaspiro[4.4]nonan-9-yl]-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone

C17H26N4O3S — CID 124731165

IUPAC[(9R)-1,4-dioxaspiro[4.4]nonan-9-yl]-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
SMILESCCc1nsc(N2CCCN(C(=O)[C@@H]3CCCC34OCCO4)CC2)n1
InChIInChI=1S/C17H26N4O3S/c1-2-14-18-16(25-19-14)21-8-4-7-20(9-10-21)15(22)13-5-3-6-17(13)23-11-12-24-17/h13H,2-12H2,1H3/t13-/m0/s1
InChIKeyIQGDHQQBEIGQQB-ZDUSSCGKSA-N
MW366.49 g/mol
LogP1.68
Rot. Bonds3

About [(9R)-1,4-dioxaspiro[4.4]nonan-9-yl]-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone

[(9R)-1,4-dioxaspiro[4.4]nonan-9-yl]-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 124731165) has the molecular formula C17H26N4O3S and a molecular weight of 366.49 g/mol. Its IUPAC name is [(9R)-1,4-dioxaspiro[4.4]nonan-9-yl]-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[(9R)-1,4-dioxaspiro[4.4]nonan-9-yl]-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
PubChem CID124731165
Molecular FormulaC17H26N4O3S
Molecular Weight366.49 g/mol
Exact Mass366.17
IUPAC Name[(9R)-1,4-dioxaspiro[4.4]nonan-9-yl]-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
SMILESCCc1nsc(N2CCCN(C(=O)[C@@H]3CCCC34OCCO4)CC2)n1
InChIInChI=1S/C17H26N4O3S/c1-2-14-18-16(25-19-14)21-8-4-7-20(9-10-21)15(22)13-5-3-6-17(13)23-11-12-24-17/h13H,2-12H2,1H3/t13-/m0/s1
InChIKeyIQGDHQQBEIGQQB-ZDUSSCGKSA-N
XLogP1.68
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(9R)-1,4-dioxaspiro[4.4]nonan-9-yl]-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

[(2S,5S)-5-ethyloxolan-2-yl]-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
CID 96539253
cyclopentyl-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone
CID 133332977
[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone
CID 119899809
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
CID 119899765
2-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-methylpropan-1-one;dihydrochloride
CID 119899756
[(1R,2S)-2-aminocyclopentyl]-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone
CID 124684780
[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-morpholin-2-ylmethanone
CID 119893646
cyclopropyl-[4-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 133499006
[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(4-methoxypiperidin-4-yl)methanone;dihydrochloride
CID 119899792
cyclohexyl-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 3935705
4-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-one;dihydrochloride
CID 120565953
7-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]heptan-1-one
CID 119899749

Frequently Asked Questions

What is the IUPAC name of [(9R)-1,4-dioxaspiro[4.4]nonan-9-yl]-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [(9R)-1,4-dioxaspiro[4.4]nonan-9-yl]-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone (CID 124731165) is [(9R)-1,4-dioxaspiro[4.4]nonan-9-yl]-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [(9R)-1,4-dioxaspiro[4.4]nonan-9-yl]-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [(9R)-1,4-dioxaspiro[4.4]nonan-9-yl]-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone is CCc1nsc(N2CCCN(C(=O)[C@@H]3CCCC34OCCO4)CC2)n1.
What is the InChIKey of [(9R)-1,4-dioxaspiro[4.4]nonan-9-yl]-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is IQGDHQQBEIGQQB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H26N4O3S/c1-2-14-18-16(25-19-14)21-8-4-7-20(9-10-21)15(22)13-5-3-6-17(13)23-11-12-24-17/h13H,2-12H2,1H3/t13-/m0/s1.
What are the key properties of [(9R)-1,4-dioxaspiro[4.4]nonan-9-yl]-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone?
[(9R)-1,4-dioxaspiro[4.4]nonan-9-yl]-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 366.49 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(9R)-1,4-dioxaspiro[4.4]nonan-9-yl]-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 124731165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).