N-[3-methoxy-1-(4-pyrimidin-2-ylsulfanylbutyl)piperidin-4-yl]benzamide;hydrate

C21H30N4O3S — CID 67834129

IUPACN-[3-methoxy-1-(4-pyrimidin-2-ylsulfanylbutyl)piperidin-4-yl]benzamide;hydrate
SMILESCOC1CN(CCCCSc2ncccn2)CCC1NC(=O)c1ccccc1.O
InChIInChI=1S/C21H28N4O2S.H2O/c1-27-19-16-25(13-5-6-15-28-21-22-11-7-12-23-21)14-10-18(19)24-20(26)17-8-3-2-4-9-17;/h2-4,7-9,11-12,18-19H,5-6,10,13-16H2,1H3,(H,24,26);1H2
InChIKeySWWPTZVWOFDKLG-UHFFFAOYSA-N
MW418.56 g/mol
LogP2.04
Rot. Bonds9

About N-[3-methoxy-1-(4-pyrimidin-2-ylsulfanylbutyl)piperidin-4-yl]benzamide;hydrate

N-[3-methoxy-1-(4-pyrimidin-2-ylsulfanylbutyl)piperidin-4-yl]benzamide;hydrate (PubChem CID 67834129) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is N-[3-methoxy-1-(4-pyrimidin-2-ylsulfanylbutyl)piperidin-4-yl]benzamide;hydrate.

Molecular Properties

Compound NameN-[3-methoxy-1-(4-pyrimidin-2-ylsulfanylbutyl)piperidin-4-yl]benzamide;hydrate
PubChem CID67834129
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC NameN-[3-methoxy-1-(4-pyrimidin-2-ylsulfanylbutyl)piperidin-4-yl]benzamide;hydrate
SMILESCOC1CN(CCCCSc2ncccn2)CCC1NC(=O)c1ccccc1.O
InChIInChI=1S/C21H28N4O2S.H2O/c1-27-19-16-25(13-5-6-15-28-21-22-11-7-12-23-21)14-10-18(19)24-20(26)17-8-3-2-4-9-17;/h2-4,7-9,11-12,18-19H,5-6,10,13-16H2,1H3,(H,24,26);1H2
InChIKeySWWPTZVWOFDKLG-UHFFFAOYSA-N
XLogP2.04
TPSA98.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-methoxy-1-(3-pyrimidin-2-ylsulfanylpropyl)piperidin-4-yl]benzamide;hydrate
CID 23166466
N-[(3S,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]benzamide
CID 54534798
N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]benzamide
CID 19883436
N-[3-methoxy-1-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)propyl]piperidin-4-yl]benzamide
CID 70049103
N-[1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;dihydrate
CID 67833441
N-[(3S,4S)-1-[4,4-bis(4-fluorophenyl)butyl]-3-methoxypiperidin-4-yl]-3,4,5-trimethoxybenzamide;hydrate;hydrochloride
CID 67914589
[(3R,4R)-1-benzyl-3-methoxypiperidin-4-yl]carbamic acid
CID 68520665
2-methoxy-N-[3-methoxy-1-(4-oxo-4-piperidin-1-ylbutyl)piperidin-4-yl]benzamide
CID 70049058
bis(4-amino-5-chloro-N-[1-[3-[(3-cyano-2-pyridinyl)amino]propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide);hydrate
CID 88606688
4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-(4-pyridin-3-yloxybutyl)piperidin-4-yl]benzamide
CID 14855018
4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[4-(pyrimidin-2-ylamino)butyl]piperidin-4-yl]benzamide
CID 14855009
(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-2-ylsulfanylpropyl)piperidine-3-carboxylic acid
CID 70177768

Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-1-(4-pyrimidin-2-ylsulfanylbutyl)piperidin-4-yl]benzamide;hydrate?
The IUPAC name of N-[3-methoxy-1-(4-pyrimidin-2-ylsulfanylbutyl)piperidin-4-yl]benzamide;hydrate (CID 67834129) is N-[3-methoxy-1-(4-pyrimidin-2-ylsulfanylbutyl)piperidin-4-yl]benzamide;hydrate.
What is the SMILES notation for N-[3-methoxy-1-(4-pyrimidin-2-ylsulfanylbutyl)piperidin-4-yl]benzamide;hydrate?
The canonical SMILES for N-[3-methoxy-1-(4-pyrimidin-2-ylsulfanylbutyl)piperidin-4-yl]benzamide;hydrate is COC1CN(CCCCSc2ncccn2)CCC1NC(=O)c1ccccc1.O.
What is the InChIKey of N-[3-methoxy-1-(4-pyrimidin-2-ylsulfanylbutyl)piperidin-4-yl]benzamide;hydrate?
The InChIKey is SWWPTZVWOFDKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S.H2O/c1-27-19-16-25(13-5-6-15-28-21-22-11-7-12-23-21)14-10-18(19)24-20(26)17-8-3-2-4-9-17;/h2-4,7-9,11-12,18-19H,5-6,10,13-16H2,1H3,(H,24,26);1H2.
What are the key properties of N-[3-methoxy-1-(4-pyrimidin-2-ylsulfanylbutyl)piperidin-4-yl]benzamide;hydrate?
N-[3-methoxy-1-(4-pyrimidin-2-ylsulfanylbutyl)piperidin-4-yl]benzamide;hydrate has a molecular weight of 418.56 g/mol, XLogP of 2.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-1-(4-pyrimidin-2-ylsulfanylbutyl)piperidin-4-yl]benzamide;hydrate is sourced from PubChem (CID 67834129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).