N-(pyridin-2-ylmethyl)-N-(3-pyridin-4-ylsulfanylpropyl)acetamide;dihydrochloride

C16H21Cl2N3OS — CID 19079249

IUPACN-(pyridin-2-ylmethyl)-N-(3-pyridin-4-ylsulfanylpropyl)acetamide;dihydrochloride
SMILESCC(=O)N(CCCSc1ccncc1)Cc1ccccn1.Cl.Cl
InChIInChI=1S/C16H19N3OS.2ClH/c1-14(20)19(13-15-5-2-3-8-18-15)11-4-12-21-16-6-9-17-10-7-16;;/h2-3,5-10H,4,11-13H2,1H3;2*1H
InChIKeyFCXCSAZLTHCPMD-UHFFFAOYSA-N
MW374.34 g/mol
LogP3.85
Rot. Bonds7

About N-(pyridin-2-ylmethyl)-N-(3-pyridin-4-ylsulfanylpropyl)acetamide;dihydrochloride

N-(pyridin-2-ylmethyl)-N-(3-pyridin-4-ylsulfanylpropyl)acetamide;dihydrochloride (PubChem CID 19079249) has the molecular formula C16H21Cl2N3OS and a molecular weight of 374.34 g/mol. Its IUPAC name is N-(pyridin-2-ylmethyl)-N-(3-pyridin-4-ylsulfanylpropyl)acetamide;dihydrochloride.

Molecular Properties

Compound NameN-(pyridin-2-ylmethyl)-N-(3-pyridin-4-ylsulfanylpropyl)acetamide;dihydrochloride
PubChem CID19079249
Molecular FormulaC16H21Cl2N3OS
Molecular Weight374.34 g/mol
Exact Mass373.08
IUPAC NameN-(pyridin-2-ylmethyl)-N-(3-pyridin-4-ylsulfanylpropyl)acetamide;dihydrochloride
SMILESCC(=O)N(CCCSc1ccncc1)Cc1ccccn1.Cl.Cl
InChIInChI=1S/C16H19N3OS.2ClH/c1-14(20)19(13-15-5-2-3-8-18-15)11-4-12-21-16-6-9-17-10-7-16;;/h2-3,5-10H,4,11-13H2,1H3;2*1H
InChIKeyFCXCSAZLTHCPMD-UHFFFAOYSA-N
XLogP3.85
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-pentyl-N-(pyridin-2-ylmethyl)acetamide
CID 46206176
3-[acetyl(pyridin-2-ylmethyl)amino]-N-prop-2-enylpropanamide
CID 113120148
2-(pyridin-4-ylsulfanylmethyl)pyridine;dihydrochloride
CID 13058753
N-(3-acetamidophenyl)-3-[acetyl(pyridin-2-ylmethyl)amino]propanamide
CID 113120288
3-[acetyl(pyridin-2-ylmethyl)amino]-N-pentylpropanamide
CID 113120223
3-[acetyl(pyridin-2-ylmethyl)amino]-N-(3-phenylpropyl)propanamide
CID 113120216
tert-butyl N-[2-[acetyl(pyridin-2-ylmethyl)amino]ethyl]carbamate
CID 113055221
N-[2-[acetyl(pyridin-2-ylmethyl)amino]ethyl]cyclopropanecarboxamide
CID 113055158
2-phenylsulfanyl-N,N-bis(pyridin-2-ylmethyl)ethanamine
CID 140747992
3-[acetyl(pyridin-2-ylmethyl)amino]-N-cycloheptylpropanamide
CID 113120220
N-[2-[acetyl(pyridin-2-ylmethyl)amino]ethyl]-2-thiophen-2-ylacetamide
CID 113055189
N-(4-acetylphenyl)-3-[acetyl(pyridin-2-ylmethyl)amino]propanamide
CID 113120287

Frequently Asked Questions

What is the IUPAC name of N-(pyridin-2-ylmethyl)-N-(3-pyridin-4-ylsulfanylpropyl)acetamide;dihydrochloride?
The IUPAC name of N-(pyridin-2-ylmethyl)-N-(3-pyridin-4-ylsulfanylpropyl)acetamide;dihydrochloride (CID 19079249) is N-(pyridin-2-ylmethyl)-N-(3-pyridin-4-ylsulfanylpropyl)acetamide;dihydrochloride.
What is the SMILES notation for N-(pyridin-2-ylmethyl)-N-(3-pyridin-4-ylsulfanylpropyl)acetamide;dihydrochloride?
The canonical SMILES for N-(pyridin-2-ylmethyl)-N-(3-pyridin-4-ylsulfanylpropyl)acetamide;dihydrochloride is CC(=O)N(CCCSc1ccncc1)Cc1ccccn1.Cl.Cl.
What is the InChIKey of N-(pyridin-2-ylmethyl)-N-(3-pyridin-4-ylsulfanylpropyl)acetamide;dihydrochloride?
The InChIKey is FCXCSAZLTHCPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS.2ClH/c1-14(20)19(13-15-5-2-3-8-18-15)11-4-12-21-16-6-9-17-10-7-16;;/h2-3,5-10H,4,11-13H2,1H3;2*1H.
What are the key properties of N-(pyridin-2-ylmethyl)-N-(3-pyridin-4-ylsulfanylpropyl)acetamide;dihydrochloride?
N-(pyridin-2-ylmethyl)-N-(3-pyridin-4-ylsulfanylpropyl)acetamide;dihydrochloride has a molecular weight of 374.34 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-2-ylmethyl)-N-(3-pyridin-4-ylsulfanylpropyl)acetamide;dihydrochloride is sourced from PubChem (CID 19079249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).