3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(propylamino)propanamide

C15H22N2O3S — CID 115480134

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(propylamino)propanamide
SMILESCCCNC(CSc1ccc2c(c1)OCCCO2)C(N)=O
InChIInChI=1S/C15H22N2O3S/c1-2-6-17-12(15(16)18)10-21-11-4-5-13-14(9-11)20-8-3-7-19-13/h4-5,9,12,17H,2-3,6-8,10H2,1H3,(H2,16,18)
InChIKeyVYTHHUMNYUENCN-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.79
Rot. Bonds7

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(propylamino)propanamide

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(propylamino)propanamide (PubChem CID 115480134) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(propylamino)propanamide.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(propylamino)propanamide
PubChem CID115480134
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(propylamino)propanamide
SMILESCCCNC(CSc1ccc2c(c1)OCCCO2)C(N)=O
InChIInChI=1S/C15H22N2O3S/c1-2-6-17-12(15(16)18)10-21-11-4-5-13-14(9-11)20-8-3-7-19-13/h4-5,9,12,17H,2-3,6-8,10H2,1H3,(H2,16,18)
InChIKeyVYTHHUMNYUENCN-UHFFFAOYSA-N
XLogP1.79
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(propylamino)propanoic acid
CID 115480122
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(ethylamino)butanamide
CID 115478922
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(propylcarbamoyl)acetamide
CID 7976626
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-ethylpentan-2-amine
CID 115480401
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-N-propan-2-ylpropan-1-amine
CID 115480048
2-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-ol
CID 115480496
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-ethyl-3-methylpentan-2-amine
CID 115480435
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-fluoroacetate
CID 79356502
methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(ethylamino)butanoate
CID 115478919
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butanehydrazide
CID 55212524
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propylbutan-1-amine
CID 43495241
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)hexan-3-one
CID 113434087

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(propylamino)propanamide?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(propylamino)propanamide (CID 115480134) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(propylamino)propanamide.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(propylamino)propanamide?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(propylamino)propanamide is CCCNC(CSc1ccc2c(c1)OCCCO2)C(N)=O.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(propylamino)propanamide?
The InChIKey is VYTHHUMNYUENCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-2-6-17-12(15(16)18)10-21-11-4-5-13-14(9-11)20-8-3-7-19-13/h4-5,9,12,17H,2-3,6-8,10H2,1H3,(H2,16,18).
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(propylamino)propanamide?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(propylamino)propanamide has a molecular weight of 310.42 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(propylamino)propanamide is sourced from PubChem (CID 115480134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).