1-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]azepane

C19H30N2S — CID 754246

IUPAC1-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]azepane
SMILESCSc1ccc(CN2CCC(N3CCCCCC3)CC2)cc1
InChIInChI=1S/C19H30N2S/c1-22-19-8-6-17(7-9-19)16-20-14-10-18(11-15-20)21-12-4-2-3-5-13-21/h6-9,18H,2-5,10-16H2,1H3
InChIKeyFGOJRDLAYKJAMQ-UHFFFAOYSA-N
MW318.53 g/mol
LogP4.25
Rot. Bonds4

About 1-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]azepane

1-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]azepane (PubChem CID 754246) has the molecular formula C19H30N2S and a molecular weight of 318.53 g/mol. Its IUPAC name is 1-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]azepane.

Molecular Properties

Compound Name1-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]azepane
PubChem CID754246
Molecular FormulaC19H30N2S
Molecular Weight318.53 g/mol
Exact Mass318.21
IUPAC Name1-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]azepane
SMILESCSc1ccc(CN2CCC(N3CCCCCC3)CC2)cc1
InChIInChI=1S/C19H30N2S/c1-22-19-8-6-17(7-9-19)16-20-14-10-18(11-15-20)21-12-4-2-3-5-13-21/h6-9,18H,2-5,10-16H2,1H3
InChIKeyFGOJRDLAYKJAMQ-UHFFFAOYSA-N
XLogP4.25
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.53
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]azepane?
The IUPAC name of 1-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]azepane (CID 754246) is 1-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]azepane.
What is the SMILES notation for 1-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]azepane?
The canonical SMILES for 1-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]azepane is CSc1ccc(CN2CCC(N3CCCCCC3)CC2)cc1.
What is the InChIKey of 1-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]azepane?
The InChIKey is FGOJRDLAYKJAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2S/c1-22-19-8-6-17(7-9-19)16-20-14-10-18(11-15-20)21-12-4-2-3-5-13-21/h6-9,18H,2-5,10-16H2,1H3.
What are the key properties of 1-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]azepane?
1-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]azepane has a molecular weight of 318.53 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]azepane is sourced from PubChem (CID 754246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).