2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[3-(methylamino)propyl]benzamide;dihydrochloride

C16H20BrCl2N3OS — CID 119432163

IUPAC2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[3-(methylamino)propyl]benzamide;dihydrochloride
SMILESCNCCCNC(=O)c1ccccc1Sc1ccc(Br)cn1.Cl.Cl
InChIInChI=1S/C16H18BrN3OS.2ClH/c1-18-9-4-10-19-16(21)13-5-2-3-6-14(13)22-15-8-7-12(17)11-20-15;;/h2-3,5-8,11,18H,4,9-10H2,1H3,(H,19,21);2*1H
InChIKeyQPOZTVIZBPKWOA-UHFFFAOYSA-N
MW453.23 g/mol
LogP4.18
Rot. Bonds7

About 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[3-(methylamino)propyl]benzamide;dihydrochloride

2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[3-(methylamino)propyl]benzamide;dihydrochloride (PubChem CID 119432163) has the molecular formula C16H20BrCl2N3OS and a molecular weight of 453.23 g/mol. Its IUPAC name is 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[3-(methylamino)propyl]benzamide;dihydrochloride.

Molecular Properties

Compound Name2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[3-(methylamino)propyl]benzamide;dihydrochloride
PubChem CID119432163
Molecular FormulaC16H20BrCl2N3OS
Molecular Weight453.23 g/mol
Exact Mass450.99
IUPAC Name2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[3-(methylamino)propyl]benzamide;dihydrochloride
SMILESCNCCCNC(=O)c1ccccc1Sc1ccc(Br)cn1.Cl.Cl
InChIInChI=1S/C16H18BrN3OS.2ClH/c1-18-9-4-10-19-16(21)13-5-2-3-6-14(13)22-15-8-7-12(17)11-20-15;;/h2-3,5-8,11,18H,4,9-10H2,1H3,(H,19,21);2*1H
InChIKeyQPOZTVIZBPKWOA-UHFFFAOYSA-N
XLogP4.18
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.23
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 55966066
5-bromo-N-[3-(methylamino)propyl]pyridine-2-carboxamide;dihydrochloride
CID 119431575
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CID 119452204
2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 55813462
2-[(5-bromo-2-pyridinyl)sulfanyl]-N-(4-methylsulfonylphenyl)benzamide
CID 52659798
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CID 119430064
2-[(5-bromo-2-pyridinyl)sulfanyl]-N-(3-methylsulfanylphenyl)benzamide
CID 55811010
2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]benzamide
CID 55813556
2-[(5-bromo-2-pyridinyl)sulfanyl]-N-(2-morpholin-4-yl-2-phenylethyl)benzamide
CID 55966697
2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[3-(methylamino)propyl]benzamide;dihydrochloride?
The IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[3-(methylamino)propyl]benzamide;dihydrochloride (CID 119432163) is 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[3-(methylamino)propyl]benzamide;dihydrochloride.
What is the SMILES notation for 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[3-(methylamino)propyl]benzamide;dihydrochloride?
The canonical SMILES for 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[3-(methylamino)propyl]benzamide;dihydrochloride is CNCCCNC(=O)c1ccccc1Sc1ccc(Br)cn1.Cl.Cl.
What is the InChIKey of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[3-(methylamino)propyl]benzamide;dihydrochloride?
The InChIKey is QPOZTVIZBPKWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3OS.2ClH/c1-18-9-4-10-19-16(21)13-5-2-3-6-14(13)22-15-8-7-12(17)11-20-15;;/h2-3,5-8,11,18H,4,9-10H2,1H3,(H,19,21);2*1H.
What are the key properties of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[3-(methylamino)propyl]benzamide;dihydrochloride?
2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[3-(methylamino)propyl]benzamide;dihydrochloride has a molecular weight of 453.23 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[3-(methylamino)propyl]benzamide;dihydrochloride is sourced from PubChem (CID 119432163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).