1-(azepan-1-yl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propan-1-one

C12H20N2OS2 — CID 5024415

IUPAC1-(azepan-1-yl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propan-1-one
SMILESO=C(CCSC1=NCCS1)N1CCCCCC1
InChIInChI=1S/C12H20N2OS2/c15-11(14-7-3-1-2-4-8-14)5-9-16-12-13-6-10-17-12/h1-10H2
InChIKeyDWKSKMNZUCHPJP-UHFFFAOYSA-N
MW272.44 g/mol
LogP2.62
Rot. Bonds3

About 1-(azepan-1-yl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propan-1-one

1-(azepan-1-yl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propan-1-one (PubChem CID 5024415) has the molecular formula C12H20N2OS2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propan-1-one
PubChem CID5024415
Molecular FormulaC12H20N2OS2
Molecular Weight272.44 g/mol
Exact Mass272.10
IUPAC Name1-(azepan-1-yl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propan-1-one
SMILESO=C(CCSC1=NCCS1)N1CCCCCC1
InChIInChI=1S/C12H20N2OS2/c15-11(14-7-3-1-2-4-8-14)5-9-16-12-13-6-10-17-12/h1-10H2
InChIKeyDWKSKMNZUCHPJP-UHFFFAOYSA-N
XLogP2.62
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(azepan-1-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one
CID 4005954
1,4-bis(azepan-1-yl)butane-1,4-dione
CID 5206430
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17446060
1-(azepan-1-yl)-3-pyridin-2-ylsulfanylpropan-1-one
CID 3284463
2-(3-oxo-3-pyrrolidin-1-ylpropyl)sulfanylacetamide
CID 60734306
1,12-bis(azonan-1-yl)dodecane-1,12-dione
CID 20752244
1-(azepan-1-yl)-3-hydroxypropan-1-one
CID 82111325
1-piperazin-1-yl-3-thiophen-2-ylsulfanylpropan-1-one
CID 62544572
(3-oxo-3-pyrrolidin-1-ylpropyl) carbamodithioate
CID 5138290
3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-1-morpholin-4-ylpropan-1-one
CID 134064563
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1-piperidin-1-ylethanone
CID 14367450
1-(azepan-1-yl)propan-1-one
CID 3613534

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propan-1-one (CID 5024415) is 1-(azepan-1-yl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propan-1-one is O=C(CCSC1=NCCS1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propan-1-one?
The InChIKey is DWKSKMNZUCHPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS2/c15-11(14-7-3-1-2-4-8-14)5-9-16-12-13-6-10-17-12/h1-10H2.
What are the key properties of 1-(azepan-1-yl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propan-1-one?
1-(azepan-1-yl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propan-1-one has a molecular weight of 272.44 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propan-1-one is sourced from PubChem (CID 5024415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).