(2R)-1-[(4-propoxyphenyl)methyl]-2-thiophen-2-ylazepane

C20H27NOS — CID 92878166

IUPAC(2R)-1-[(4-propoxyphenyl)methyl]-2-thiophen-2-ylazepane
SMILESCCCOc1ccc(CN2CCCCC[C@@H]2c2cccs2)cc1
InChIInChI=1S/C20H27NOS/c1-2-14-22-18-11-9-17(10-12-18)16-21-13-5-3-4-7-19(21)20-8-6-15-23-20/h6,8-12,15,19H,2-5,7,13-14,16H2,1H3/t19-/m1/s1
InChIKeyYSMYTPLGQWFXIA-LJQANCHMSA-N
MW329.51 g/mol
LogP5.65
Rot. Bonds6

About (2R)-1-[(4-propoxyphenyl)methyl]-2-thiophen-2-ylazepane

(2R)-1-[(4-propoxyphenyl)methyl]-2-thiophen-2-ylazepane (PubChem CID 92878166) has the molecular formula C20H27NOS and a molecular weight of 329.51 g/mol. Its IUPAC name is (2R)-1-[(4-propoxyphenyl)methyl]-2-thiophen-2-ylazepane.

Molecular Properties

Compound Name(2R)-1-[(4-propoxyphenyl)methyl]-2-thiophen-2-ylazepane
PubChem CID92878166
Molecular FormulaC20H27NOS
Molecular Weight329.51 g/mol
Exact Mass329.18
IUPAC Name(2R)-1-[(4-propoxyphenyl)methyl]-2-thiophen-2-ylazepane
SMILESCCCOc1ccc(CN2CCCCC[C@@H]2c2cccs2)cc1
InChIInChI=1S/C20H27NOS/c1-2-14-22-18-11-9-17(10-12-18)16-21-13-5-3-4-7-19(21)20-8-6-15-23-20/h6,8-12,15,19H,2-5,7,13-14,16H2,1H3/t19-/m1/s1
InChIKeyYSMYTPLGQWFXIA-LJQANCHMSA-N
XLogP5.65
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.51
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-ethylphenyl)methyl]-2-thiophen-2-ylazepane
CID 46366576
(2S)-1-[(4-bromophenyl)methyl]-2-thiophen-2-ylazepane
CID 92878093
methyl 4-[[(2R)-2-thiophen-2-ylazepan-1-yl]methyl]benzoate
CID 92877986
(2R)-2-thiophen-2-yl-1-(thiophen-2-ylmethyl)azepane
CID 92878241
2-methoxy-4-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol
CID 46366605
2,6-dimethoxy-4-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol
CID 46366495
1-butyl-2-thiophen-2-ylpiperidine
CID 102544362
(2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-thiophen-2-ylazepane
CID 92878118
2-(4-fluorophenyl)-1-[(4-propoxyphenyl)methyl]pyrrolidine
CID 20895915
1-(3-phenoxypropyl)-2-thiophen-2-ylpyrrolidine
CID 166193735
2-ethoxy-6-[[(2S)-2-thiophen-2-ylazepan-1-yl]methyl]phenol
CID 92878171
(2S)-1-[(2-fluorophenyl)methyl]-2-thiophen-2-ylazepane
CID 92878201

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4-propoxyphenyl)methyl]-2-thiophen-2-ylazepane?
The IUPAC name of (2R)-1-[(4-propoxyphenyl)methyl]-2-thiophen-2-ylazepane (CID 92878166) is (2R)-1-[(4-propoxyphenyl)methyl]-2-thiophen-2-ylazepane.
What is the SMILES notation for (2R)-1-[(4-propoxyphenyl)methyl]-2-thiophen-2-ylazepane?
The canonical SMILES for (2R)-1-[(4-propoxyphenyl)methyl]-2-thiophen-2-ylazepane is CCCOc1ccc(CN2CCCCC[C@@H]2c2cccs2)cc1.
What is the InChIKey of (2R)-1-[(4-propoxyphenyl)methyl]-2-thiophen-2-ylazepane?
The InChIKey is YSMYTPLGQWFXIA-LJQANCHMSA-N. The full InChI is InChI=1S/C20H27NOS/c1-2-14-22-18-11-9-17(10-12-18)16-21-13-5-3-4-7-19(21)20-8-6-15-23-20/h6,8-12,15,19H,2-5,7,13-14,16H2,1H3/t19-/m1/s1.
What are the key properties of (2R)-1-[(4-propoxyphenyl)methyl]-2-thiophen-2-ylazepane?
(2R)-1-[(4-propoxyphenyl)methyl]-2-thiophen-2-ylazepane has a molecular weight of 329.51 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(4-propoxyphenyl)methyl]-2-thiophen-2-ylazepane is sourced from PubChem (CID 92878166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).