N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride

C20H27ClN4O2S — CID 120619522

IUPACN-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride
SMILESCOCC1(C(=O)Nc2ccc(Sc3nc(C)cc(C)n3)cc2)CCNCC1.Cl
InChIInChI=1S/C20H26N4O2S.ClH/c1-14-12-15(2)23-19(22-14)27-17-6-4-16(5-7-17)24-18(25)20(13-26-3)8-10-21-11-9-20;/h4-7,12,21H,8-11,13H2,1-3H3,(H,24,25);1H
InChIKeyHAJZFAJMUOSLDE-UHFFFAOYSA-N
MW422.98 g/mol
LogP3.62
Rot. Bonds6

About N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride

N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride (PubChem CID 120619522) has the molecular formula C20H27ClN4O2S and a molecular weight of 422.98 g/mol. Its IUPAC name is N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride
PubChem CID120619522
Molecular FormulaC20H27ClN4O2S
Molecular Weight422.98 g/mol
Exact Mass422.15
IUPAC NameN-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride
SMILESCOCC1(C(=O)Nc2ccc(Sc3nc(C)cc(C)n3)cc2)CCNCC1.Cl
InChIInChI=1S/C20H26N4O2S.ClH/c1-14-12-15(2)23-19(22-14)27-17-6-4-16(5-7-17)24-18(25)20(13-26-3)8-10-21-11-9-20;/h4-7,12,21H,8-11,13H2,1-3H3,(H,24,25);1H
InChIKeyHAJZFAJMUOSLDE-UHFFFAOYSA-N
XLogP3.62
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.98
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methoxypiperidine-4-carboxamide
CID 119700058
ethyl 4-[[4-(methoxymethyl)piperidine-4-carbonyl]amino]benzoate;hydrochloride
CID 120616304
N-[4-(2-amino-2-oxoethyl)phenyl]-4-(methoxymethyl)piperidine-4-carboxamide
CID 120620858
N-(4-anilinophenyl)-4-(methoxymethyl)piperidine-4-carboxamide
CID 120616741
N-[4-(dimethylcarbamoyl)phenyl]-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride
CID 120617739
4-(methoxymethyl)-N-[4-(3-methylphenoxy)phenyl]piperidine-4-carboxamide;hydrochloride
CID 120617162
4-(methoxymethyl)-N-[4-(triazol-2-yl)phenyl]piperidine-4-carboxamide
CID 120623718
N-[4-(ethylcarbamoyl)phenyl]-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride
CID 120621167
[4-[[4-(methoxymethyl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate
CID 175264615
N-(2,3-dihydro-1H-inden-5-yl)-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride
CID 120616974
N-(3,5-dimethoxyphenyl)-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride
CID 120616476
4-(methoxymethyl)-N-[4-[(2-methylpropan-2-yl)oxy]phenyl]piperidine-4-carboxamide
CID 120626064

Frequently Asked Questions

What is the IUPAC name of N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride?
The IUPAC name of N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride (CID 120619522) is N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride?
The canonical SMILES for N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride is COCC1(C(=O)Nc2ccc(Sc3nc(C)cc(C)n3)cc2)CCNCC1.Cl.
What is the InChIKey of N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride?
The InChIKey is HAJZFAJMUOSLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S.ClH/c1-14-12-15(2)23-19(22-14)27-17-6-4-16(5-7-17)24-18(25)20(13-26-3)8-10-21-11-9-20;/h4-7,12,21H,8-11,13H2,1-3H3,(H,24,25);1H.
What are the key properties of N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride?
N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride has a molecular weight of 422.98 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 120619522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).