1-[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]methanamine

C22H32N4OS — CID 42240373

IUPAC1-[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]methanamine
SMILESCOc1ccc(CCN2CCC[C@H](CN(C)Cc3cnc(SC)nc3)C2)cc1
InChIInChI=1S/C22H32N4OS/c1-25(16-20-13-23-22(28-3)24-14-20)15-19-5-4-11-26(17-19)12-10-18-6-8-21(27-2)9-7-18/h6-9,13-14,19H,4-5,10-12,15-17H2,1-3H3/t19-/m1/s1
InChIKeyJTSUBCGXYSTHOI-LJQANCHMSA-N
MW400.59 g/mol
LogP3.59
Rot. Bonds9

About 1-[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]methanamine

1-[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]methanamine (PubChem CID 42240373) has the molecular formula C22H32N4OS and a molecular weight of 400.59 g/mol. Its IUPAC name is 1-[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]methanamine
PubChem CID42240373
Molecular FormulaC22H32N4OS
Molecular Weight400.59 g/mol
Exact Mass400.23
IUPAC Name1-[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]methanamine
SMILESCOc1ccc(CCN2CCC[C@H](CN(C)Cc3cnc(SC)nc3)C2)cc1
InChIInChI=1S/C22H32N4OS/c1-25(16-20-13-23-22(28-3)24-14-20)15-19-5-4-11-26(17-19)12-10-18-6-8-21(27-2)9-7-18/h6-9,13-14,19H,4-5,10-12,15-17H2,1-3H3/t19-/m1/s1
InChIKeyJTSUBCGXYSTHOI-LJQANCHMSA-N
XLogP3.59
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]methanamine
CID 45177698
1-[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-N-methylmethanamine
CID 42094947
1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]methanamine
CID 45245761
N-[(1-ethylimidazol-2-yl)methyl]-1-[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methylmethanamine
CID 42517995
N-[(2,4-difluorophenyl)methyl]-1-[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methylmethanamine
CID 42392291
N-[(2,4-difluorophenyl)methyl]-1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methylmethanamine
CID 45242143
1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]methanamine
CID 45248888
1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-(quinolin-8-ylmethyl)methanamine
CID 45168179
1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(3-methylquinoxalin-2-yl)methyl]methanamine
CID 45218202
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methylmethanamine
CID 25312003
1-[3-[[[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenyl]ethanone
CID 25459452
4-chloro-2-[[[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenol
CID 42383425

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]methanamine?
The IUPAC name of 1-[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]methanamine (CID 42240373) is 1-[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]methanamine.
What is the SMILES notation for 1-[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]methanamine?
The canonical SMILES for 1-[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]methanamine is COc1ccc(CCN2CCC[C@H](CN(C)Cc3cnc(SC)nc3)C2)cc1.
What is the InChIKey of 1-[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]methanamine?
The InChIKey is JTSUBCGXYSTHOI-LJQANCHMSA-N. The full InChI is InChI=1S/C22H32N4OS/c1-25(16-20-13-23-22(28-3)24-14-20)15-19-5-4-11-26(17-19)12-10-18-6-8-21(27-2)9-7-18/h6-9,13-14,19H,4-5,10-12,15-17H2,1-3H3/t19-/m1/s1.
What are the key properties of 1-[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]methanamine?
1-[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]methanamine has a molecular weight of 400.59 g/mol, XLogP of 3.59, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]methanamine is sourced from PubChem (CID 42240373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).