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

C13H24N2O2S — CID 71801846

IUPAC1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one
SMILESCCC(=O)N1CCCSCC1CN1CCOCC1
InChIInChI=1S/C13H24N2O2S/c1-2-13(16)15-4-3-9-18-11-12(15)10-14-5-7-17-8-6-14/h12H,2-11H2,1H3
InChIKeyRHUBIXSVYWWLAN-UHFFFAOYSA-N
MW272.41 g/mol
LogP1.06
Rot. Bonds3

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

1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one (PubChem CID 71801846) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is 1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one
PubChem CID71801846
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC Name1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one
SMILESCCC(=O)N1CCCSCC1CN1CCOCC1
InChIInChI=1S/C13H24N2O2S/c1-2-13(16)15-4-3-9-18-11-12(15)10-14-5-7-17-8-6-14/h12H,2-11H2,1H3
InChIKeyRHUBIXSVYWWLAN-UHFFFAOYSA-N
XLogP1.06
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(Morpholine-4-carbonyl)-1,4-thiazepan-5-one
CID 71798001
N-cyclopropyl-N-methyl-2-(2-morpholin-4-ylethylsulfanyl)acetamide
CID 75435205
N-methyl-2-(2-morpholin-4-ylethylsulfanyl)-N-propan-2-ylpropanamide
CID 84592447
2,2,2-Trifluoro-1-(3-(morpholinomethyl)-1,4-thiazepan-4-yl)ethanone
CID 90569290
4,4-Difluoro-1-(7-methyl-1,4-thiazepan-4-yl)-3-morpholin-4-ylbutan-1-one
CID 136574308
4,4,4-Trifluoro-1-(7-methyl-1,4-thiazepan-4-yl)-3-morpholin-4-ylbutan-1-one
CID 136574320
2-(Cyclopentylthio)-1-(3-(morpholinomethyl)-1,4-thiazepan-4-yl)ethanone
CID 71801839
Cyclopropyl(3-(morpholinomethyl)-1,4-thiazepan-4-yl)methanone
CID 71801847
Ethyl 3-(morpholinomethyl)-1,4-thiazepane-4-carboxylate
CID 71801879
N-methyl-N-(2-(3-(morpholinomethyl)-1,4-thiazepan-4-yl)-2-oxoethyl)methanesulfonamide
CID 71801894
1-[(S)-3-(morpholinomethyl)-1,4-thiazepan-4-yl]-2-(N-mesyl-N-methylamino)-1-ethanone
CID 97041207
1-Morpholin-4-yl-3-propan-2-ylsulfanylpropan-1-one
CID 53983185

Frequently Asked Questions

What is the IUPAC name of 1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one?
The IUPAC name of 1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one (CID 71801846) is 1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one.
What is the SMILES notation for 1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one?
The canonical SMILES for 1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one is CCC(=O)N1CCCSCC1CN1CCOCC1.
What is the InChIKey of 1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one?
The InChIKey is RHUBIXSVYWWLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-2-13(16)15-4-3-9-18-11-12(15)10-14-5-7-17-8-6-14/h12H,2-11H2,1H3.
What are the key properties of 1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one?
1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one has a molecular weight of 272.41 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one is sourced from PubChem (CID 71801846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).