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

C13H23ClN2O2S — CID 90569164

IUPAC2-chloro-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one
SMILESCC(Cl)C(=O)N1CCCSCC1CN1CCOCC1
InChIInChI=1S/C13H23ClN2O2S/c1-11(14)13(17)16-3-2-8-19-10-12(16)9-15-4-6-18-7-5-15/h11-12H,2-10H2,1H3
InChIKeyXFKUNBQOGARQRU-UHFFFAOYSA-N
MW306.86 g/mol
LogP1.28
Rot. Bonds3

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

2-chloro-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one (PubChem CID 90569164) has the molecular formula C13H23ClN2O2S and a molecular weight of 306.86 g/mol. Its IUPAC name is 2-chloro-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one.

Molecular Properties

Compound Name2-chloro-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one
PubChem CID90569164
Molecular FormulaC13H23ClN2O2S
Molecular Weight306.86 g/mol
Exact Mass306.12
IUPAC Name2-chloro-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one
SMILESCC(Cl)C(=O)N1CCCSCC1CN1CCOCC1
InChIInChI=1S/C13H23ClN2O2S/c1-11(14)13(17)16-3-2-8-19-10-12(16)9-15-4-6-18-7-5-15/h11-12H,2-10H2,1H3
InChIKeyXFKUNBQOGARQRU-UHFFFAOYSA-N
XLogP1.28
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.86
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one
CID 90568416
2,2-dimethyl-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one
CID 90569144
3,3-dimethyl-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]butan-1-one
CID 90569146
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
(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
N-(4-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90569312
[1-(4-chlorophenyl)cyclopentyl]-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 97105340
(3R)-3-(morpholin-4-ylmethyl)-N-phenyl-1,4-thiazepane-4-carboxamide
CID 97105372

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one?
The IUPAC name of 2-chloro-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one (CID 90569164) is 2-chloro-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one.
What is the SMILES notation for 2-chloro-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one?
The canonical SMILES for 2-chloro-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one is CC(Cl)C(=O)N1CCCSCC1CN1CCOCC1.
What is the InChIKey of 2-chloro-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one?
The InChIKey is XFKUNBQOGARQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN2O2S/c1-11(14)13(17)16-3-2-8-19-10-12(16)9-15-4-6-18-7-5-15/h11-12H,2-10H2,1H3.
What are the key properties of 2-chloro-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one?
2-chloro-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one has a molecular weight of 306.86 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one is sourced from PubChem (CID 90569164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).