1-(azepan-1-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one

C13H20N2OS2 — CID 4005954

IUPAC1-(azepan-1-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one
SMILESCc1csc(SCCC(=O)N2CCCCCC2)n1
InChIInChI=1S/C13H20N2OS2/c1-11-10-18-13(14-11)17-9-6-12(16)15-7-4-2-3-5-8-15/h10H,2-9H2,1H3
InChIKeyKZRGWLPWHRBHCL-UHFFFAOYSA-N
MW284.45 g/mol
LogP3.34
Rot. Bonds4

About 1-(azepan-1-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one

1-(azepan-1-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one (PubChem CID 4005954) has the molecular formula C13H20N2OS2 and a molecular weight of 284.45 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one
PubChem CID4005954
Molecular FormulaC13H20N2OS2
Molecular Weight284.45 g/mol
Exact Mass284.10
IUPAC Name1-(azepan-1-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one
SMILESCc1csc(SCCC(=O)N2CCCCCC2)n1
InChIInChI=1S/C13H20N2OS2/c1-11-10-18-13(14-11)17-9-6-12(16)15-7-4-2-3-5-8-15/h10H,2-9H2,1H3
InChIKeyKZRGWLPWHRBHCL-UHFFFAOYSA-N
XLogP3.34
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.45
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanehydrazide
CID 63582849
1-(3,5-dimethylpiperidin-1-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 4235369
1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one
CID 43414039
3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-phenylpropan-1-one
CID 116692221
2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone
CID 60601392
2-[(4-methyl-1,3-thiazol-2-yl)amino]-1-pyrrolidin-1-ylethanone
CID 115577665
[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]-piperidin-1-ylmethanone
CID 39754453
sodium 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetate
CID 84818244
azepan-1-yl-(4-methyl-1,3-thiazol-2-yl)methanone
CID 110696169
(4-methyl-1,3-thiazol-2-yl)-piperidin-1-ylmethanone
CID 67514784
1-[4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 118793945
N-(2-chlorophenyl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 3926266

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one (CID 4005954) is 1-(azepan-1-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one is Cc1csc(SCCC(=O)N2CCCCCC2)n1.
What is the InChIKey of 1-(azepan-1-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one?
The InChIKey is KZRGWLPWHRBHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS2/c1-11-10-18-13(14-11)17-9-6-12(16)15-7-4-2-3-5-8-15/h10H,2-9H2,1H3.
What are the key properties of 1-(azepan-1-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one?
1-(azepan-1-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one has a molecular weight of 284.45 g/mol, XLogP of 3.34, 4 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-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 4005954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).