azepan-1-yl-[4-(phenylsulfanylmethyl)phenyl]methanone

C20H23NOS — CID 883022

IUPACazepan-1-yl-[4-(phenylsulfanylmethyl)phenyl]methanone
SMILESO=C(c1ccc(CSc2ccccc2)cc1)N1CCCCCC1
InChIInChI=1S/C20H23NOS/c22-20(21-14-6-1-2-7-15-21)18-12-10-17(11-13-18)16-23-19-8-4-3-5-9-19/h3-5,8-13H,1-2,6-7,14-16H2
InChIKeyNNLHCQFFYNKDGS-UHFFFAOYSA-N
MW325.48 g/mol
LogP5.00
Rot. Bonds4

About azepan-1-yl-[4-(phenylsulfanylmethyl)phenyl]methanone

azepan-1-yl-[4-(phenylsulfanylmethyl)phenyl]methanone (PubChem CID 883022) has the molecular formula C20H23NOS and a molecular weight of 325.48 g/mol. Its IUPAC name is azepan-1-yl-[4-(phenylsulfanylmethyl)phenyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[4-(phenylsulfanylmethyl)phenyl]methanone
PubChem CID883022
Molecular FormulaC20H23NOS
Molecular Weight325.48 g/mol
Exact Mass325.15
IUPAC Nameazepan-1-yl-[4-(phenylsulfanylmethyl)phenyl]methanone
SMILESO=C(c1ccc(CSc2ccccc2)cc1)N1CCCCCC1
InChIInChI=1S/C20H23NOS/c22-20(21-14-6-1-2-7-15-21)18-12-10-17(11-13-18)16-23-19-8-4-3-5-9-19/h3-5,8-13H,1-2,6-7,14-16H2
InChIKeyNNLHCQFFYNKDGS-UHFFFAOYSA-N
XLogP5.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(4-Chloro-phenylsulfanylmethyl)-phenyl]-(4-methyl-piperidin-1-yl)-methanone
CID 1153922
(2-Benzylsulfanylphenyl)-morpholin-4-ylmethanone
CID 563441
4-Benzenesulfonyl-N,N-diethyl-benzamide
CID 823600
1-(4-{[(4-Methylphenyl)thio]methyl}benzoyl)piperidine
CID 961997
1-(4-{[(4-Methylphenyl)thio]methyl}benzoyl)pyrrolidine
CID 961999
(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-thiophen-2-ylmethanone
CID 2567966
(2-Methylsulfanylphenyl)-piperidin-1-ylmethanone
CID 2962943
2-fluoro-N-[2-(4-methylphenyl)sulfanylethyl]benzamide
CID 2985265
N-benzhydryl-N-methyl-2-methylsulfanylbenzamide
CID 4783727
4-cyano-N-(3-phenylsulfanylpropyl)benzamide
CID 4792267
(4-Methylphenyl)-thiomorpholin-4-ylmethanone
CID 1251524
N,N-diethyl-2-phenyl-2-(phenylsulfanyl)acetamide
CID 2889554

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[4-(phenylsulfanylmethyl)phenyl]methanone?
The IUPAC name of azepan-1-yl-[4-(phenylsulfanylmethyl)phenyl]methanone (CID 883022) is azepan-1-yl-[4-(phenylsulfanylmethyl)phenyl]methanone.
What is the SMILES notation for azepan-1-yl-[4-(phenylsulfanylmethyl)phenyl]methanone?
The canonical SMILES for azepan-1-yl-[4-(phenylsulfanylmethyl)phenyl]methanone is O=C(c1ccc(CSc2ccccc2)cc1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[4-(phenylsulfanylmethyl)phenyl]methanone?
The InChIKey is NNLHCQFFYNKDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NOS/c22-20(21-14-6-1-2-7-15-21)18-12-10-17(11-13-18)16-23-19-8-4-3-5-9-19/h3-5,8-13H,1-2,6-7,14-16H2.
What are the key properties of azepan-1-yl-[4-(phenylsulfanylmethyl)phenyl]methanone?
azepan-1-yl-[4-(phenylsulfanylmethyl)phenyl]methanone has a molecular weight of 325.48 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[4-(phenylsulfanylmethyl)phenyl]methanone is sourced from PubChem (CID 883022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).