3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(3-methyloxolan-2-yl)methanone

C15H19NO2S — CID 71846914

IUPAC3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(3-methyloxolan-2-yl)methanone
SMILESCC1CCOC1C(=O)N1CCCSc2ccccc21
InChIInChI=1S/C15H19NO2S/c1-11-7-9-18-14(11)15(17)16-8-4-10-19-13-6-3-2-5-12(13)16/h2-3,5-6,11,14H,4,7-10H2,1H3
InChIKeyIOXKVVOXESDBBR-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.94
Rot. Bonds1

About 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(3-methyloxolan-2-yl)methanone

3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(3-methyloxolan-2-yl)methanone (PubChem CID 71846914) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(3-methyloxolan-2-yl)methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(3-methyloxolan-2-yl)methanone
PubChem CID71846914
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Name3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(3-methyloxolan-2-yl)methanone
SMILESCC1CCOC1C(=O)N1CCCSc2ccccc21
InChIInChI=1S/C15H19NO2S/c1-11-7-9-18-14(11)15(17)16-8-4-10-19-13-6-3-2-5-12(13)16/h2-3,5-6,11,14H,4,7-10H2,1H3
InChIKeyIOXKVVOXESDBBR-UHFFFAOYSA-N
XLogP2.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-methyl-4-[(2R,3S)-3-methyloxolane-2-carbonyl]-2,3-dihydroquinoxalin-1-yl]-[(2S,3R)-3-methyloxolan-2-yl]methanone
CID 128706319
3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[(3S)-1,1-dioxothiolan-3-yl]methanone
CID 95235125
1-(2,3,4,5-tetrahydro-1,6-benzothiazocin-6-yl)ethanone
CID 10353467
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(oxolan-2-ylmethoxy)propan-1-one
CID 126801766
3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methanone
CID 37006753
(2-aminocyclopentyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 64823254
3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methanone
CID 18189913
2,3-dihydro-1,4-benzothiazin-4-yl-(4-methylpyrrolidin-3-yl)methanone
CID 55229013
1-[4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)piperidin-1-yl]ethanone
CID 110742076
4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
CID 43049809
3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
CID 17474178
2-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 47007006

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(3-methyloxolan-2-yl)methanone?
The IUPAC name of 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(3-methyloxolan-2-yl)methanone (CID 71846914) is 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(3-methyloxolan-2-yl)methanone.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(3-methyloxolan-2-yl)methanone?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(3-methyloxolan-2-yl)methanone is CC1CCOC1C(=O)N1CCCSc2ccccc21.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(3-methyloxolan-2-yl)methanone?
The InChIKey is IOXKVVOXESDBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-11-7-9-18-14(11)15(17)16-8-4-10-19-13-6-3-2-5-12(13)16/h2-3,5-6,11,14H,4,7-10H2,1H3.
What are the key properties of 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(3-methyloxolan-2-yl)methanone?
3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(3-methyloxolan-2-yl)methanone has a molecular weight of 277.39 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(3-methyloxolan-2-yl)methanone is sourced from PubChem (CID 71846914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).