4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)pyridin-2-amine

C15H16N2O2S — CID 115480146

IUPAC4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)pyridin-2-amine
SMILESNc1cc(CSc2ccc3c(c2)OCCCO3)ccn1
InChIInChI=1S/C15H16N2O2S/c16-15-8-11(4-5-17-15)10-20-12-2-3-13-14(9-12)19-7-1-6-18-13/h2-5,8-9H,1,6-7,10H2,(H2,16,17)
InChIKeyBMSBGPWPWJNFTG-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.12
Rot. Bonds3

About 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)pyridin-2-amine

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)pyridin-2-amine (PubChem CID 115480146) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)pyridin-2-amine.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)pyridin-2-amine
PubChem CID115480146
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)pyridin-2-amine
SMILESNc1cc(CSc2ccc3c(c2)OCCCO3)ccn1
InChIInChI=1S/C15H16N2O2S/c16-15-8-11(4-5-17-15)10-20-12-2-3-13-14(9-12)19-7-1-6-18-13/h2-5,8-9H,1,6-7,10H2,(H2,16,17)
InChIKeyBMSBGPWPWJNFTG-UHFFFAOYSA-N
XLogP3.12
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-2-pyridinyl]methanamine
CID 115478681
[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-2-pyridinyl]hydrazine
CID 115480164
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-N-ethylpyridin-2-amine
CID 115478991
4-[(4-fluorophenyl)sulfanylmethyl]pyridin-2-amine
CID 62467659
7-[(4-nitrophenyl)methylsulfanyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 71905169
21-benzylsulfanyl-2,5,8,11,17-pentaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
CID 58954439
2-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-1,3,4-thiadiazole
CID 115479668
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-5-methyl-1,3,4-oxadiazole
CID 78759890
7-prop-2-enylsulfanyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 78827161
7-[(E)-4-chlorobut-2-enyl]sulfanyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 115479644
7-(5-chloropentylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 113318547
2-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-ol
CID 115480496

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)pyridin-2-amine?
The IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)pyridin-2-amine (CID 115480146) is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)pyridin-2-amine.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)pyridin-2-amine?
The canonical SMILES for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)pyridin-2-amine is Nc1cc(CSc2ccc3c(c2)OCCCO3)ccn1.
What is the InChIKey of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)pyridin-2-amine?
The InChIKey is BMSBGPWPWJNFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c16-15-8-11(4-5-17-15)10-20-12-2-3-13-14(9-12)19-7-1-6-18-13/h2-5,8-9H,1,6-7,10H2,(H2,16,17).
What are the key properties of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)pyridin-2-amine?
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)pyridin-2-amine has a molecular weight of 288.37 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)pyridin-2-amine is sourced from PubChem (CID 115480146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).