(4S)-5-[(2-methoxy-3-pyridinyl)methyl]-4-(2-methylsulfanylethyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine

C16H22N4OS — CID 95229490

IUPAC(4S)-5-[(2-methoxy-3-pyridinyl)methyl]-4-(2-methylsulfanylethyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
SMILESCOc1ncccc1CN1CCc2[nH]cnc2[C@@H]1CCSC
InChIInChI=1S/C16H22N4OS/c1-21-16-12(4-3-7-17-16)10-20-8-5-13-15(19-11-18-13)14(20)6-9-22-2/h3-4,7,11,14H,5-6,8-10H2,1-2H3,(H,18,19)/t14-/m0/s1
InChIKeyJGRSSEYLRCAODJ-AWEZNQCLSA-N
MW318.45 g/mol
LogP2.67
Rot. Bonds6

About (4S)-5-[(2-methoxy-3-pyridinyl)methyl]-4-(2-methylsulfanylethyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine

(4S)-5-[(2-methoxy-3-pyridinyl)methyl]-4-(2-methylsulfanylethyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine (PubChem CID 95229490) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is (4S)-5-[(2-methoxy-3-pyridinyl)methyl]-4-(2-methylsulfanylethyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine.

Molecular Properties

Compound Name(4S)-5-[(2-methoxy-3-pyridinyl)methyl]-4-(2-methylsulfanylethyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
PubChem CID95229490
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name(4S)-5-[(2-methoxy-3-pyridinyl)methyl]-4-(2-methylsulfanylethyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
SMILESCOc1ncccc1CN1CCc2[nH]cnc2[C@@H]1CCSC
InChIInChI=1S/C16H22N4OS/c1-21-16-12(4-3-7-17-16)10-20-8-5-13-15(19-11-18-13)14(20)6-9-22-2/h3-4,7,11,14H,5-6,8-10H2,1-2H3,(H,18,19)/t14-/m0/s1
InChIKeyJGRSSEYLRCAODJ-AWEZNQCLSA-N
XLogP2.67
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 95216928
5-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(2-phenylethyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 56709985
4-[(4-benzyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methyl]quinoline
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(3aS,6aR)-1-[(2-methoxy-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
CID 124789131
(4R)-4-(2,2-dimethylpropyl)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 95861990
(3aS,6aR)-4-[(2-methoxy-3-pyridinyl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 124789644
1-[(2-methoxy-3-pyridinyl)methyl]piperazine
CID 22032016
5-[(2-ethylphenyl)methyl]-4-pyridin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 56720073
2-[(3aS,6aS)-4-[(2-methoxy-3-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylethanamine
CID 97458886
2-tert-butyl-6-[[(4R)-4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]phenol
CID 95208575
2-tert-butyl-6-[(4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methyl]phenol
CID 56714643
(4S)-5-[(2-methoxy-3-pyridinyl)methyl]-3-methyl-4-(prop-2-enoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine
CID 97389120

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[(2-methoxy-3-pyridinyl)methyl]-4-(2-methylsulfanylethyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine?
The IUPAC name of (4S)-5-[(2-methoxy-3-pyridinyl)methyl]-4-(2-methylsulfanylethyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine (CID 95229490) is (4S)-5-[(2-methoxy-3-pyridinyl)methyl]-4-(2-methylsulfanylethyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine.
What is the SMILES notation for (4S)-5-[(2-methoxy-3-pyridinyl)methyl]-4-(2-methylsulfanylethyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine?
The canonical SMILES for (4S)-5-[(2-methoxy-3-pyridinyl)methyl]-4-(2-methylsulfanylethyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine is COc1ncccc1CN1CCc2[nH]cnc2[C@@H]1CCSC.
What is the InChIKey of (4S)-5-[(2-methoxy-3-pyridinyl)methyl]-4-(2-methylsulfanylethyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine?
The InChIKey is JGRSSEYLRCAODJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-21-16-12(4-3-7-17-16)10-20-8-5-13-15(19-11-18-13)14(20)6-9-22-2/h3-4,7,11,14H,5-6,8-10H2,1-2H3,(H,18,19)/t14-/m0/s1.
What are the key properties of (4S)-5-[(2-methoxy-3-pyridinyl)methyl]-4-(2-methylsulfanylethyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine?
(4S)-5-[(2-methoxy-3-pyridinyl)methyl]-4-(2-methylsulfanylethyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine has a molecular weight of 318.45 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[(2-methoxy-3-pyridinyl)methyl]-4-(2-methylsulfanylethyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine is sourced from PubChem (CID 95229490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).