2-[3-[benzyl(methyl)amino]-2-hydroxypropyl]sulfanylpyridine-4-carbonitrile

C17H19N3OS — CID 110923208

IUPAC2-[3-[benzyl(methyl)amino]-2-hydroxypropyl]sulfanylpyridine-4-carbonitrile
SMILESCN(Cc1ccccc1)CC(O)CSc1cc(C#N)ccn1
InChIInChI=1S/C17H19N3OS/c1-20(11-14-5-3-2-4-6-14)12-16(21)13-22-17-9-15(10-18)7-8-19-17/h2-9,16,21H,11-13H2,1H3
InChIKeyPFLVNZAEQHQUJI-UHFFFAOYSA-N
MW313.43 g/mol
LogP2.54
Rot. Bonds7

About 2-[3-[benzyl(methyl)amino]-2-hydroxypropyl]sulfanylpyridine-4-carbonitrile

2-[3-[benzyl(methyl)amino]-2-hydroxypropyl]sulfanylpyridine-4-carbonitrile (PubChem CID 110923208) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is 2-[3-[benzyl(methyl)amino]-2-hydroxypropyl]sulfanylpyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[3-[benzyl(methyl)amino]-2-hydroxypropyl]sulfanylpyridine-4-carbonitrile
PubChem CID110923208
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name2-[3-[benzyl(methyl)amino]-2-hydroxypropyl]sulfanylpyridine-4-carbonitrile
SMILESCN(Cc1ccccc1)CC(O)CSc1cc(C#N)ccn1
InChIInChI=1S/C17H19N3OS/c1-20(11-14-5-3-2-4-6-14)12-16(21)13-22-17-9-15(10-18)7-8-19-17/h2-9,16,21H,11-13H2,1H3
InChIKeyPFLVNZAEQHQUJI-UHFFFAOYSA-N
XLogP2.54
TPSA60.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-hydroxy-3-propan-2-yloxypropyl)sulfanylpyridine-4-carbonitrile
CID 110897941
2-(2-methylbutylsulfanyl)pyridine-4-carbonitrile
CID 103747842
2-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]sulfanylpyridine-4-carbonitrile
CID 110897936
2-[2-[(4-cyano-2-pyridinyl)sulfanylmethyl]phenyl]acetic acid
CID 107778903
1-[benzyl(methyl)amino]-3-[ethyl(methyl)amino]propan-2-ol
CID 110929931
4-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]-2-fluorobenzonitrile
CID 109415963
1-[benzyl(methyl)amino]-3-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 86882588
2-[benzyl(2-hydroxyethyl)amino]pyridine-4-carbonitrile
CID 62115648
2-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]-6-fluorobenzonitrile
CID 109416148
1-[benzyl(methyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 110877486
2-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanylpyridine-4-carbonitrile
CID 95634366
1-[benzyl(methyl)amino]-3-[2,2-dimethylpropyl(methyl)amino]propan-2-ol
CID 110929932

Frequently Asked Questions

What is the IUPAC name of 2-[3-[benzyl(methyl)amino]-2-hydroxypropyl]sulfanylpyridine-4-carbonitrile?
The IUPAC name of 2-[3-[benzyl(methyl)amino]-2-hydroxypropyl]sulfanylpyridine-4-carbonitrile (CID 110923208) is 2-[3-[benzyl(methyl)amino]-2-hydroxypropyl]sulfanylpyridine-4-carbonitrile.
What is the SMILES notation for 2-[3-[benzyl(methyl)amino]-2-hydroxypropyl]sulfanylpyridine-4-carbonitrile?
The canonical SMILES for 2-[3-[benzyl(methyl)amino]-2-hydroxypropyl]sulfanylpyridine-4-carbonitrile is CN(Cc1ccccc1)CC(O)CSc1cc(C#N)ccn1.
What is the InChIKey of 2-[3-[benzyl(methyl)amino]-2-hydroxypropyl]sulfanylpyridine-4-carbonitrile?
The InChIKey is PFLVNZAEQHQUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-20(11-14-5-3-2-4-6-14)12-16(21)13-22-17-9-15(10-18)7-8-19-17/h2-9,16,21H,11-13H2,1H3.
What are the key properties of 2-[3-[benzyl(methyl)amino]-2-hydroxypropyl]sulfanylpyridine-4-carbonitrile?
2-[3-[benzyl(methyl)amino]-2-hydroxypropyl]sulfanylpyridine-4-carbonitrile has a molecular weight of 313.43 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[benzyl(methyl)amino]-2-hydroxypropyl]sulfanylpyridine-4-carbonitrile is sourced from PubChem (CID 110923208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).