3-(6H-benzo[c][1,5]benzoxathiepin-6-ylmethyl)-1-methylpiperidine

C20H23NOS — CID 4248713

IUPAC3-(6H-benzo[c][1,5]benzoxathiepin-6-ylmethyl)-1-methylpiperidine
SMILESCN1CCCC(CC2Oc3ccccc3Sc3ccccc32)C1
InChIInChI=1S/C20H23NOS/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)23-20-11-5-3-9-17(20)22-18/h2-5,8-11,15,18H,6-7,12-14H2,1H3
InChIKeyZOXQYFLPDQGMDX-UHFFFAOYSA-N
MW325.48 g/mol
LogP5.00
Rot. Bonds2

About 3-(6H-benzo[c][1,5]benzoxathiepin-6-ylmethyl)-1-methylpiperidine

3-(6H-benzo[c][1,5]benzoxathiepin-6-ylmethyl)-1-methylpiperidine (PubChem CID 4248713) has the molecular formula C20H23NOS and a molecular weight of 325.48 g/mol. Its IUPAC name is 3-(6H-benzo[c][1,5]benzoxathiepin-6-ylmethyl)-1-methylpiperidine.

Molecular Properties

Compound Name3-(6H-benzo[c][1,5]benzoxathiepin-6-ylmethyl)-1-methylpiperidine
PubChem CID4248713
Molecular FormulaC20H23NOS
Molecular Weight325.48 g/mol
Exact Mass325.15
IUPAC Name3-(6H-benzo[c][1,5]benzoxathiepin-6-ylmethyl)-1-methylpiperidine
SMILESCN1CCCC(CC2Oc3ccccc3Sc3ccccc32)C1
InChIInChI=1S/C20H23NOS/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)23-20-11-5-3-9-17(20)22-18/h2-5,8-11,15,18H,6-7,12-14H2,1H3
InChIKeyZOXQYFLPDQGMDX-UHFFFAOYSA-N
XLogP5.00
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.48
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Piperidine, 4-(6-ethoxy-1-methoxy-9H-thioxanthen-9-ylidene)-1-methyl-
CID 10287037
(S)-2-[(R)-(2-Ethoxy-phenoxy)-phenyl-methyl]-morpholine
CID 11594827
N-methyl((3R,4R)-4-(o-tolyloxy)thiochroman-3-yl)methanamine
CID 44587385
1-[3-(11H-dibenzo[b,e][1,4]oxathiepin-11-yl)propyl]piperidine
CID 9549148
methyl 11-(1-methyl-4-piperidinyl)-11H-dibenzo[b,e][1,4]oxathiepin-2-yl ether
CID 9549681
1-Benzyl-4-[2-(methylsulfanyl)phenoxy]piperidine
CID 14400564
3-(6H-benzo[c][1,5]benzoxathiepin-6-ylmethyl)-1-methylpiperidine;oxalic acid
CID 15945794
11H-Dibenzo(b,e)(1,4)oxathiepin-11-ethanamine, N,N-diethyl-
CID 3067362
11H-Dibenzo(b,e)(1,4)oxathiepin-11-ethanamine, N,N-dimethyl-, hydrochloride, (+-)-
CID 3067380
Piperidine, 1-methyl-4-(2-(trifluoromethyl)-11H-dibenz(b,e)(1,4)oxathiepin-11-yl)-, ethanedioate (1:1)
CID 3068919
Benzeneethanamine, 2-((2-methoxyphenyl)thio)-N,N,alpha-trimethyl-, hydrochloride
CID 3075834
Spiro(11H-dibenz(b,e)(1,4)oxathiepin-11,4'-piperidine), 1'-methyl-, (Z)-2-butenedioate (1:1)
CID 6447707

Frequently Asked Questions

What is the IUPAC name of 3-(6H-benzo[c][1,5]benzoxathiepin-6-ylmethyl)-1-methylpiperidine?
The IUPAC name of 3-(6H-benzo[c][1,5]benzoxathiepin-6-ylmethyl)-1-methylpiperidine (CID 4248713) is 3-(6H-benzo[c][1,5]benzoxathiepin-6-ylmethyl)-1-methylpiperidine.
What is the SMILES notation for 3-(6H-benzo[c][1,5]benzoxathiepin-6-ylmethyl)-1-methylpiperidine?
The canonical SMILES for 3-(6H-benzo[c][1,5]benzoxathiepin-6-ylmethyl)-1-methylpiperidine is CN1CCCC(CC2Oc3ccccc3Sc3ccccc32)C1.
What is the InChIKey of 3-(6H-benzo[c][1,5]benzoxathiepin-6-ylmethyl)-1-methylpiperidine?
The InChIKey is ZOXQYFLPDQGMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NOS/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)23-20-11-5-3-9-17(20)22-18/h2-5,8-11,15,18H,6-7,12-14H2,1H3.
What are the key properties of 3-(6H-benzo[c][1,5]benzoxathiepin-6-ylmethyl)-1-methylpiperidine?
3-(6H-benzo[c][1,5]benzoxathiepin-6-ylmethyl)-1-methylpiperidine has a molecular weight of 325.48 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6H-benzo[c][1,5]benzoxathiepin-6-ylmethyl)-1-methylpiperidine is sourced from PubChem (CID 4248713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).