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

C20H28N4O3S — CID 23166466

IUPACN-[3-methoxy-1-(3-pyrimidin-2-ylsulfanylpropyl)piperidin-4-yl]benzamide;hydrate
SMILESCOC1CN(CCCSc2ncccn2)CCC1NC(=O)c1ccccc1.O
InChIInChI=1S/C20H26N4O2S.H2O/c1-26-18-15-24(12-6-14-27-20-21-10-5-11-22-20)13-9-17(18)23-19(25)16-7-3-2-4-8-16;/h2-5,7-8,10-11,17-18H,6,9,12-15H2,1H3,(H,23,25);1H2
InChIKeyWBTXWSZCRJYAIQ-UHFFFAOYSA-N
MW404.54 g/mol
LogP1.65
Rot. Bonds8

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

N-[3-methoxy-1-(3-pyrimidin-2-ylsulfanylpropyl)piperidin-4-yl]benzamide;hydrate (PubChem CID 23166466) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is N-[3-methoxy-1-(3-pyrimidin-2-ylsulfanylpropyl)piperidin-4-yl]benzamide;hydrate.

Molecular Properties

Compound NameN-[3-methoxy-1-(3-pyrimidin-2-ylsulfanylpropyl)piperidin-4-yl]benzamide;hydrate
PubChem CID23166466
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC NameN-[3-methoxy-1-(3-pyrimidin-2-ylsulfanylpropyl)piperidin-4-yl]benzamide;hydrate
SMILESCOC1CN(CCCSc2ncccn2)CCC1NC(=O)c1ccccc1.O
InChIInChI=1S/C20H26N4O2S.H2O/c1-26-18-15-24(12-6-14-27-20-21-10-5-11-22-20)13-9-17(18)23-19(25)16-7-3-2-4-8-16;/h2-5,7-8,10-11,17-18H,6,9,12-15H2,1H3,(H,23,25);1H2
InChIKeyWBTXWSZCRJYAIQ-UHFFFAOYSA-N
XLogP1.65
TPSA98.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 51.65
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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Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-1-(3-pyrimidin-2-ylsulfanylpropyl)piperidin-4-yl]benzamide;hydrate?
The IUPAC name of N-[3-methoxy-1-(3-pyrimidin-2-ylsulfanylpropyl)piperidin-4-yl]benzamide;hydrate (CID 23166466) is N-[3-methoxy-1-(3-pyrimidin-2-ylsulfanylpropyl)piperidin-4-yl]benzamide;hydrate.
What is the SMILES notation for N-[3-methoxy-1-(3-pyrimidin-2-ylsulfanylpropyl)piperidin-4-yl]benzamide;hydrate?
The canonical SMILES for N-[3-methoxy-1-(3-pyrimidin-2-ylsulfanylpropyl)piperidin-4-yl]benzamide;hydrate is COC1CN(CCCSc2ncccn2)CCC1NC(=O)c1ccccc1.O.
What is the InChIKey of N-[3-methoxy-1-(3-pyrimidin-2-ylsulfanylpropyl)piperidin-4-yl]benzamide;hydrate?
The InChIKey is WBTXWSZCRJYAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S.H2O/c1-26-18-15-24(12-6-14-27-20-21-10-5-11-22-20)13-9-17(18)23-19(25)16-7-3-2-4-8-16;/h2-5,7-8,10-11,17-18H,6,9,12-15H2,1H3,(H,23,25);1H2.
What are the key properties of N-[3-methoxy-1-(3-pyrimidin-2-ylsulfanylpropyl)piperidin-4-yl]benzamide;hydrate?
N-[3-methoxy-1-(3-pyrimidin-2-ylsulfanylpropyl)piperidin-4-yl]benzamide;hydrate has a molecular weight of 404.54 g/mol, XLogP of 1.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-1-(3-pyrimidin-2-ylsulfanylpropyl)piperidin-4-yl]benzamide;hydrate is sourced from PubChem (CID 23166466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).