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

C16H26N4O2S — CID 96539253

IUPAC[(2S,5S)-5-ethyloxolan-2-yl]-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
SMILESCCc1nsc(N2CCCN(C(=O)[C@@H]3CC[C@H](CC)O3)CC2)n1
InChIInChI=1S/C16H26N4O2S/c1-3-12-6-7-13(22-12)15(21)19-8-5-9-20(11-10-19)16-17-14(4-2)18-23-16/h12-13H,3-11H2,1-2H3/t12-,13-/m0/s1
InChIKeyPXDQZRDQBZWVBJ-STQMWFEESA-N
MW338.48 g/mol
LogP2.10
Rot. Bonds4

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

[(2S,5S)-5-ethyloxolan-2-yl]-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 96539253) has the molecular formula C16H26N4O2S and a molecular weight of 338.48 g/mol. Its IUPAC name is [(2S,5S)-5-ethyloxolan-2-yl]-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[(2S,5S)-5-ethyloxolan-2-yl]-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
PubChem CID96539253
Molecular FormulaC16H26N4O2S
Molecular Weight338.48 g/mol
Exact Mass338.18
IUPAC Name[(2S,5S)-5-ethyloxolan-2-yl]-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
SMILESCCc1nsc(N2CCCN(C(=O)[C@@H]3CC[C@H](CC)O3)CC2)n1
InChIInChI=1S/C16H26N4O2S/c1-3-12-6-7-13(22-12)15(21)19-8-5-9-20(11-10-19)16-17-14(4-2)18-23-16/h12-13H,3-11H2,1-2H3/t12-,13-/m0/s1
InChIKeyPXDQZRDQBZWVBJ-STQMWFEESA-N
XLogP2.10
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

cyclopentyl-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone
CID 133332977
[(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
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone
CID 120801116
[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-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
4-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-one
CID 120565954

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-5-ethyloxolan-2-yl]-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [(2S,5S)-5-ethyloxolan-2-yl]-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone (CID 96539253) is [(2S,5S)-5-ethyloxolan-2-yl]-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [(2S,5S)-5-ethyloxolan-2-yl]-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [(2S,5S)-5-ethyloxolan-2-yl]-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone is CCc1nsc(N2CCCN(C(=O)[C@@H]3CC[C@H](CC)O3)CC2)n1.
What is the InChIKey of [(2S,5S)-5-ethyloxolan-2-yl]-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is PXDQZRDQBZWVBJ-STQMWFEESA-N. The full InChI is InChI=1S/C16H26N4O2S/c1-3-12-6-7-13(22-12)15(21)19-8-5-9-20(11-10-19)16-17-14(4-2)18-23-16/h12-13H,3-11H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of [(2S,5S)-5-ethyloxolan-2-yl]-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone?
[(2S,5S)-5-ethyloxolan-2-yl]-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 338.48 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-5-ethyloxolan-2-yl]-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 96539253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).