1-[4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone

C16H23N5O2S — CID 137342741

IUPAC1-[4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
SMILESCCc1noc(CN2CCCN(C(=O)Cc3csc(C)n3)CC2)n1
InChIInChI=1S/C16H23N5O2S/c1-3-14-18-15(23-19-14)10-20-5-4-6-21(8-7-20)16(22)9-13-11-24-12(2)17-13/h11H,3-10H2,1-2H3
InChIKeySCCOAZFNEKFQDK-UHFFFAOYSA-N
MW349.46 g/mol
LogP1.67
Rot. Bonds5

About 1-[4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone

1-[4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone (PubChem CID 137342741) has the molecular formula C16H23N5O2S and a molecular weight of 349.46 g/mol. Its IUPAC name is 1-[4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
PubChem CID137342741
Molecular FormulaC16H23N5O2S
Molecular Weight349.46 g/mol
Exact Mass349.16
IUPAC Name1-[4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
SMILESCCc1noc(CN2CCCN(C(=O)Cc3csc(C)n3)CC2)n1
InChIInChI=1S/C16H23N5O2S/c1-3-14-18-15(23-19-14)10-20-5-4-6-21(8-7-20)16(22)9-13-11-24-12(2)17-13/h11H,3-10H2,1-2H3
InChIKeySCCOAZFNEKFQDK-UHFFFAOYSA-N
XLogP1.67
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118847
1-[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 135104698
[4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-1-yl]-(4-propylphenyl)methanone
CID 134706867
(E)-1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 75407206
1-(4-benzyl-1,4-diazepan-1-yl)-2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]ethanone
CID 112803915
2-(2-methyl-1,3-thiazol-4-yl)-1-[4-[(2R)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 95895868
1-piperidin-1-yl-2-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]ethanone
CID 110386560
2-[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 78803722
[3-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120753102
2-(3-chloro-4-hydroxyphenyl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 3715141
2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 55616168
2-cyclopentyloxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 56802177

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-[4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone (CID 137342741) is 1-[4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-[4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-[4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone is CCc1noc(CN2CCCN(C(=O)Cc3csc(C)n3)CC2)n1.
What is the InChIKey of 1-[4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The InChIKey is SCCOAZFNEKFQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2S/c1-3-14-18-15(23-19-14)10-20-5-4-6-21(8-7-20)16(22)9-13-11-24-12(2)17-13/h11H,3-10H2,1-2H3.
What are the key properties of 1-[4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
1-[4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone has a molecular weight of 349.46 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 137342741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).