4-[[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1,4-thiazepane

C19H24N2O2S — CID 75451679

IUPAC4-[[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1,4-thiazepane
SMILESCOc1ccc(OCc2ccccn2)c(CN2CCCSCC2)c1
InChIInChI=1S/C19H24N2O2S/c1-22-18-6-7-19(23-15-17-5-2-3-8-20-17)16(13-18)14-21-9-4-11-24-12-10-21/h2-3,5-8,13H,4,9-12,14-15H2,1H3
InChIKeyAFOXKVIGOJIVKA-UHFFFAOYSA-N
MW344.48 g/mol
LogP3.61
Rot. Bonds6

About 4-[[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1,4-thiazepane

4-[[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1,4-thiazepane (PubChem CID 75451679) has the molecular formula C19H24N2O2S and a molecular weight of 344.48 g/mol. Its IUPAC name is 4-[[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1,4-thiazepane.

Molecular Properties

Compound Name4-[[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1,4-thiazepane
PubChem CID75451679
Molecular FormulaC19H24N2O2S
Molecular Weight344.48 g/mol
Exact Mass344.16
IUPAC Name4-[[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1,4-thiazepane
SMILESCOc1ccc(OCc2ccccn2)c(CN2CCCSCC2)c1
InChIInChI=1S/C19H24N2O2S/c1-22-18-6-7-19(23-15-17-5-2-3-8-20-17)16(13-18)14-21-9-4-11-24-12-10-21/h2-3,5-8,13H,4,9-12,14-15H2,1H3
InChIKeyAFOXKVIGOJIVKA-UHFFFAOYSA-N
XLogP3.61
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-methoxy-2-pyridinyl)methyl]-1,4-thiazepane
CID 75503314
2-[[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 126769119
(3S,4R)-1-[[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine
CID 120769872
N-[[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methyl]propan-2-amine
CID 43276444
(3aS,6aR)-2-[[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045315
5-methoxy-2-(pyridin-2-ylmethoxy)aniline
CID 16775223
N-[[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 119129654
1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
CID 23904287
1-[(2,5-dimethoxyphenyl)methyl]-4-(3-fluoro-2-pyridinyl)piperazine
CID 165435291
2-ethylsulfonyl-N-[[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methyl]ethanamine
CID 119112492
4-[(5-bromo-2-methoxyphenyl)methyl]thiomorpholine
CID 763011
[5-methoxy-2-(pyrimidin-2-ylmethoxy)phenyl]methanamine
CID 62697998

Frequently Asked Questions

What is the IUPAC name of 4-[[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1,4-thiazepane?
The IUPAC name of 4-[[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1,4-thiazepane (CID 75451679) is 4-[[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1,4-thiazepane.
What is the SMILES notation for 4-[[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1,4-thiazepane?
The canonical SMILES for 4-[[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1,4-thiazepane is COc1ccc(OCc2ccccn2)c(CN2CCCSCC2)c1.
What is the InChIKey of 4-[[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1,4-thiazepane?
The InChIKey is AFOXKVIGOJIVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2S/c1-22-18-6-7-19(23-15-17-5-2-3-8-20-17)16(13-18)14-21-9-4-11-24-12-10-21/h2-3,5-8,13H,4,9-12,14-15H2,1H3.
What are the key properties of 4-[[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1,4-thiazepane?
4-[[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1,4-thiazepane has a molecular weight of 344.48 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1,4-thiazepane is sourced from PubChem (CID 75451679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).