N-[1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;dihydrate

C22H34N4O5S — CID 67833441

IUPACN-[1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;dihydrate
SMILESCOc1ccccc1C(=O)NC1CCN(CCSc2nc(C)cc(C)n2)CC1OC.O.O
InChIInChI=1S/C22H30N4O3S.2H2O/c1-15-13-16(2)24-22(23-15)30-12-11-26-10-9-18(20(14-26)29-4)25-21(27)17-7-5-6-8-19(17)28-3;;/h5-8,13,18,20H,9-12,14H2,1-4H3,(H,25,27);2*1H2
InChIKeyYELBPJLGQKUKCY-UHFFFAOYSA-N
MW466.60 g/mol
LogP1.06
Rot. Bonds8

About N-[1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;dihydrate

N-[1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;dihydrate (PubChem CID 67833441) has the molecular formula C22H34N4O5S and a molecular weight of 466.60 g/mol. Its IUPAC name is N-[1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;dihydrate.

Molecular Properties

Compound NameN-[1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;dihydrate
PubChem CID67833441
Molecular FormulaC22H34N4O5S
Molecular Weight466.60 g/mol
Exact Mass466.22
IUPAC NameN-[1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;dihydrate
SMILESCOc1ccccc1C(=O)NC1CCN(CCSc2nc(C)cc(C)n2)CC1OC.O.O
InChIInChI=1S/C22H30N4O3S.2H2O/c1-15-13-16(2)24-22(23-15)30-12-11-26-10-9-18(20(14-26)29-4)25-21(27)17-7-5-6-8-19(17)28-3;;/h5-8,13,18,20H,9-12,14H2,1-4H3,(H,25,27);2*1H2
InChIKeyYELBPJLGQKUKCY-UHFFFAOYSA-N
XLogP1.06
TPSA139.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-methoxy-N-[3-methoxy-1-(4-oxo-4-piperidin-1-ylbutyl)piperidin-4-yl]benzamide
CID 70049058
N-[3-methoxy-1-(4-pyrimidin-2-ylsulfanylbutyl)piperidin-4-yl]benzamide;hydrate
CID 67834129
4-amino-5-chloro-2-methoxy-N-[(3S,4R)-3-methoxy-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidin-4-yl]benzamide
CID 54502232
4-amino-5-chloro-N-[(3S,4R)-1-[3-[(4,6-dimethyl-2-pyridinyl)amino]-3-oxopropyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 25016070
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamic acid;hydrate
CID 70048632
4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[2-[(6-methyl-3-pyridinyl)oxy]ethyl]piperidin-4-yl]benzamide
CID 14855051
4-amino-N-(1-benzyl-3-methoxypiperidin-4-yl)-5-cyano-2-methoxybenzamide
CID 19883490
2-methoxy-N-[(3R,4S)-3-methoxypiperidin-4-yl]benzamide
CID 58025543
N-[(3S,4S)-1-[4,4-bis(4-fluorophenyl)butyl]-3-methoxypiperidin-4-yl]-3,4,5-trimethoxybenzamide;hydrate;hydrochloride
CID 67914589
4-amino-5-chloro-N-[(3R,4S)-1-(3-hydroxypropyl)-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 142644081
4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate
CID 6917697
4-amino-5-chloro-N-[1-[3-(3-ethyl-2-oxobenzimidazol-1-yl)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate
CID 19994838

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;dihydrate?
The IUPAC name of N-[1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;dihydrate (CID 67833441) is N-[1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;dihydrate.
What is the SMILES notation for N-[1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;dihydrate?
The canonical SMILES for N-[1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;dihydrate is COc1ccccc1C(=O)NC1CCN(CCSc2nc(C)cc(C)n2)CC1OC.O.O.
What is the InChIKey of N-[1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;dihydrate?
The InChIKey is YELBPJLGQKUKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S.2H2O/c1-15-13-16(2)24-22(23-15)30-12-11-26-10-9-18(20(14-26)29-4)25-21(27)17-7-5-6-8-19(17)28-3;;/h5-8,13,18,20H,9-12,14H2,1-4H3,(H,25,27);2*1H2.
What are the key properties of N-[1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;dihydrate?
N-[1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;dihydrate has a molecular weight of 466.60 g/mol, XLogP of 1.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;dihydrate is sourced from PubChem (CID 67833441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).