5-[[3-(oxan-2-ylmethoxymethyl)anilino]methyl]thiophene-3-carbonitrile

C19H22N2O2S — CID 75430382

IUPAC5-[[3-(oxan-2-ylmethoxymethyl)anilino]methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNc2cccc(COCC3CCCCO3)c2)c1
InChIInChI=1S/C19H22N2O2S/c20-10-16-9-19(24-14-16)11-21-17-5-3-4-15(8-17)12-22-13-18-6-1-2-7-23-18/h3-5,8-9,14,18,21H,1-2,6-7,11-13H2
InChIKeySDFSBOSDXSZRID-UHFFFAOYSA-N
MW342.46 g/mol
LogP4.32
Rot. Bonds7

About 5-[[3-(oxan-2-ylmethoxymethyl)anilino]methyl]thiophene-3-carbonitrile

5-[[3-(oxan-2-ylmethoxymethyl)anilino]methyl]thiophene-3-carbonitrile (PubChem CID 75430382) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is 5-[[3-(oxan-2-ylmethoxymethyl)anilino]methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[[3-(oxan-2-ylmethoxymethyl)anilino]methyl]thiophene-3-carbonitrile
PubChem CID75430382
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name5-[[3-(oxan-2-ylmethoxymethyl)anilino]methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNc2cccc(COCC3CCCCO3)c2)c1
InChIInChI=1S/C19H22N2O2S/c20-10-16-9-19(24-14-16)11-21-17-5-3-4-15(8-17)12-22-13-18-6-1-2-7-23-18/h3-5,8-9,14,18,21H,1-2,6-7,11-13H2
InChIKeySDFSBOSDXSZRID-UHFFFAOYSA-N
XLogP4.32
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[3-[[(2R)-oxan-2-yl]methoxymethyl]phenyl]oxolane-2-carboxamide
CID 94111035
4-(oxolan-2-ylmethoxymethyl)benzonitrile
CID 24707627
1-[3-(oxan-2-ylmethoxymethyl)phenyl]-3-(thiophen-3-ylmethyl)urea
CID 102556165
N-methyl-N'-[3-[[(2R)-oxan-2-yl]methoxymethyl]phenyl]oxamide
CID 96562652
3-[(4-cyanothiophen-2-yl)methylamino]benzoic acid
CID 79614253
1-[3-[[(2R)-oxan-2-yl]methoxymethyl]phenyl]-3-propan-2-ylthiourea
CID 94587170
2-[(3-fluorophenyl)methoxymethyl]oxolane
CID 91656930
4-methyl-6-[[3-(oxolan-2-ylmethoxymethyl)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 167843254
3-(oxan-2-ylmethoxymethyl)benzohydrazide
CID 55212613
N-[3-[[(2R)-oxan-2-yl]methoxymethyl]phenyl]-1,2-oxazole-3-carboxamide
CID 97011567
N-[3-(oxan-2-ylmethoxymethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 71935210
N-[3-[[(2S)-oxan-2-yl]methoxymethyl]phenyl]quinoxalin-2-amine
CID 97018034

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(oxan-2-ylmethoxymethyl)anilino]methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[[3-(oxan-2-ylmethoxymethyl)anilino]methyl]thiophene-3-carbonitrile (CID 75430382) is 5-[[3-(oxan-2-ylmethoxymethyl)anilino]methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[[3-(oxan-2-ylmethoxymethyl)anilino]methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[[3-(oxan-2-ylmethoxymethyl)anilino]methyl]thiophene-3-carbonitrile is N#Cc1csc(CNc2cccc(COCC3CCCCO3)c2)c1.
What is the InChIKey of 5-[[3-(oxan-2-ylmethoxymethyl)anilino]methyl]thiophene-3-carbonitrile?
The InChIKey is SDFSBOSDXSZRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c20-10-16-9-19(24-14-16)11-21-17-5-3-4-15(8-17)12-22-13-18-6-1-2-7-23-18/h3-5,8-9,14,18,21H,1-2,6-7,11-13H2.
What are the key properties of 5-[[3-(oxan-2-ylmethoxymethyl)anilino]methyl]thiophene-3-carbonitrile?
5-[[3-(oxan-2-ylmethoxymethyl)anilino]methyl]thiophene-3-carbonitrile has a molecular weight of 342.46 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(oxan-2-ylmethoxymethyl)anilino]methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 75430382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).