1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(oxolan-2-ylmethoxy)propan-1-one

C17H23NO3S — CID 126801766

IUPAC1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(oxolan-2-ylmethoxy)propan-1-one
SMILESCC(OCC1CCCO1)C(=O)N1CCCSc2ccccc21
InChIInChI=1S/C17H23NO3S/c1-13(21-12-14-6-4-10-20-14)17(19)18-9-5-11-22-16-8-3-2-7-15(16)18/h2-3,7-8,13-14H,4-6,9-12H2,1H3
InChIKeyGBNXQZCZANAUMV-UHFFFAOYSA-N
MW321.44 g/mol
LogP3.10
Rot. Bonds4

About 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(oxolan-2-ylmethoxy)propan-1-one

1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(oxolan-2-ylmethoxy)propan-1-one (PubChem CID 126801766) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(oxolan-2-ylmethoxy)propan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(oxolan-2-ylmethoxy)propan-1-one
PubChem CID126801766
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(oxolan-2-ylmethoxy)propan-1-one
SMILESCC(OCC1CCCO1)C(=O)N1CCCSc2ccccc21
InChIInChI=1S/C17H23NO3S/c1-13(21-12-14-6-4-10-20-14)17(19)18-9-5-11-22-16-8-3-2-7-15(16)18/h2-3,7-8,13-14H,4-6,9-12H2,1H3
InChIKeyGBNXQZCZANAUMV-UHFFFAOYSA-N
XLogP3.10
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(oxolan-2-ylmethoxy)propan-1-one with MolForge

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Related Compounds

(2S)-1-[(3R)-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-[[(2R)-oxan-2-yl]methoxy]propan-1-one
CID 124777746
(2R)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-[[(2R)-oxan-2-yl]methoxy]propan-1-one
CID 95176482
(2R)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(4-methoxyphenoxy)propan-1-one
CID 30779857
3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(3-methyloxolan-2-yl)methanone
CID 71846914
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(oxolan-2-ylmethoxy)propan-1-one
CID 119411763
(2R)-N-[2-(azepan-1-yl)phenyl]-2-[[(2S)-oxan-2-yl]methoxy]propanamide
CID 97003852
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(oxan-2-ylmethoxy)propan-1-one
CID 120746267
4-[[(2R)-2-[[(2R)-oxolan-2-yl]methoxy]propanoyl]amino]benzoic acid
CID 97233672
(2R)-1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]propan-1-one
CID 52537917
(3R)-1-[(2S)-2-[[(2S)-oxolan-2-yl]methoxy]propanoyl]pyrrolidine-3-carboxylic acid
CID 129466161
(3R)-4-[(2S)-2-[[(2R)-oxan-2-yl]methoxy]propanoyl]-3-phenylpiperazin-2-one
CID 124832520
(2S)-2-[[(2R)-oxolan-2-yl]methoxy]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]propanamide
CID 100842096

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(oxolan-2-ylmethoxy)propan-1-one?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(oxolan-2-ylmethoxy)propan-1-one (CID 126801766) is 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(oxolan-2-ylmethoxy)propan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(oxolan-2-ylmethoxy)propan-1-one?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(oxolan-2-ylmethoxy)propan-1-one is CC(OCC1CCCO1)C(=O)N1CCCSc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(oxolan-2-ylmethoxy)propan-1-one?
The InChIKey is GBNXQZCZANAUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-13(21-12-14-6-4-10-20-14)17(19)18-9-5-11-22-16-8-3-2-7-15(16)18/h2-3,7-8,13-14H,4-6,9-12H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(oxolan-2-ylmethoxy)propan-1-one?
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(oxolan-2-ylmethoxy)propan-1-one has a molecular weight of 321.44 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(oxolan-2-ylmethoxy)propan-1-one is sourced from PubChem (CID 126801766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).