[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone

C17H22N4O2S — CID 71989309

IUPAC[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
SMILESCCc1nsc(N2CCCN(C(=O)c3ccc(OC)cc3)CC2)n1
InChIInChI=1S/C17H22N4O2S/c1-3-15-18-17(24-19-15)21-10-4-9-20(11-12-21)16(22)13-5-7-14(23-2)8-6-13/h5-8H,3-4,9-12H2,1-2H3
InChIKeyLXZFWHQEMZIZLY-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.46
Rot. Bonds4

About [4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone

[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 71989309) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is [4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
PubChem CID71989309
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
SMILESCCc1nsc(N2CCCN(C(=O)c3ccc(OC)cc3)CC2)n1
InChIInChI=1S/C17H22N4O2S/c1-3-15-18-17(24-19-15)21-10-4-9-20(11-12-21)16(22)13-5-7-14(23-2)8-6-13/h5-8H,3-4,9-12H2,1-2H3
InChIKeyLXZFWHQEMZIZLY-UHFFFAOYSA-N
XLogP2.46
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 3628935
[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 133333010
(4-bromophenyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone
CID 133332965
(4-ethylphenyl)-[4-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 133335458
(3-chlorophenyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
CID 133328581
(4-chloro-3-nitrophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 42778654
N-(3,4-dimethoxyphenyl)-4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide
CID 136528915
[6-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 133334838
[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-(4-pentylphenyl)methanone
CID 3944440
2-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-methylpropan-1-one;dihydrochloride
CID 119899756
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 133328573

Frequently Asked Questions

What is the IUPAC name of [4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone (CID 71989309) is [4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone is CCc1nsc(N2CCCN(C(=O)c3ccc(OC)cc3)CC2)n1.
What is the InChIKey of [4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone?
The InChIKey is LXZFWHQEMZIZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-3-15-18-17(24-19-15)21-10-4-9-20(11-12-21)16(22)13-5-7-14(23-2)8-6-13/h5-8H,3-4,9-12H2,1-2H3.
What are the key properties of [4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone?
[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone has a molecular weight of 346.46 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 71989309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).