2,2-dimethyl-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one

C15H28N2O2S — CID 90569144

IUPAC2,2-dimethyl-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CCCSCC1CN1CCOCC1
InChIInChI=1S/C15H28N2O2S/c1-15(2,3)14(18)17-5-4-10-20-12-13(17)11-16-6-8-19-9-7-16/h13H,4-12H2,1-3H3
InChIKeyRBJVDMYNDKOEJV-UHFFFAOYSA-N
MW300.47 g/mol
LogP1.70
Rot. Bonds2

About 2,2-dimethyl-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one

2,2-dimethyl-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one (PubChem CID 90569144) has the molecular formula C15H28N2O2S and a molecular weight of 300.47 g/mol. Its IUPAC name is 2,2-dimethyl-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one
PubChem CID90569144
Molecular FormulaC15H28N2O2S
Molecular Weight300.47 g/mol
Exact Mass300.19
IUPAC Name2,2-dimethyl-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CCCSCC1CN1CCOCC1
InChIInChI=1S/C15H28N2O2S/c1-15(2,3)14(18)17-5-4-10-20-12-13(17)11-16-6-8-19-9-7-16/h13H,4-12H2,1-3H3
InChIKeyRBJVDMYNDKOEJV-UHFFFAOYSA-N
XLogP1.70
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-dimethyl-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]butan-1-one
CID 90569146
2-chloro-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one
CID 90569164
ethyl (3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxylate
CID 97041197
cyclobutyl-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 97105353
(4-tert-butylphenyl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 97041155
5-[3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
CID 90569093
(3R)-3-(morpholin-4-ylmethyl)-N-phenyl-1,4-thiazepane-4-carboxamide
CID 97105372
[(1S)-cyclohex-3-en-1-yl]-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 97105367
(5-chlorothiophen-2-yl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 97041203
1-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 97105362
[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 90569206
2-(3-methylphenyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 90569229

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one (CID 90569144) is 2,2-dimethyl-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one is CC(C)(C)C(=O)N1CCCSCC1CN1CCOCC1.
What is the InChIKey of 2,2-dimethyl-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one?
The InChIKey is RBJVDMYNDKOEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2S/c1-15(2,3)14(18)17-5-4-10-20-12-13(17)11-16-6-8-19-9-7-16/h13H,4-12H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one?
2,2-dimethyl-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one has a molecular weight of 300.47 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one is sourced from PubChem (CID 90569144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).