3-bromo-5-(4-phenylpiperidin-1-yl)sulfanylpyridin-2-amine

C16H18BrN3S — CID 177146838

IUPAC3-bromo-5-(4-phenylpiperidin-1-yl)sulfanylpyridin-2-amine
SMILESNc1ncc(SN2CCC(c3ccccc3)CC2)cc1Br
InChIInChI=1S/C16H18BrN3S/c17-15-10-14(11-19-16(15)18)21-20-8-6-13(7-9-20)12-4-2-1-3-5-12/h1-5,10-11,13H,6-9H2,(H2,18,19)
InChIKeyCRASBRFPMUPJFD-UHFFFAOYSA-N
MW364.31 g/mol
LogP4.31
Rot. Bonds3

About 3-bromo-5-(4-phenylpiperidin-1-yl)sulfanylpyridin-2-amine

3-bromo-5-(4-phenylpiperidin-1-yl)sulfanylpyridin-2-amine (PubChem CID 177146838) has the molecular formula C16H18BrN3S and a molecular weight of 364.31 g/mol. Its IUPAC name is 3-bromo-5-(4-phenylpiperidin-1-yl)sulfanylpyridin-2-amine.

Molecular Properties

Compound Name3-bromo-5-(4-phenylpiperidin-1-yl)sulfanylpyridin-2-amine
PubChem CID177146838
Molecular FormulaC16H18BrN3S
Molecular Weight364.31 g/mol
Exact Mass363.04
IUPAC Name3-bromo-5-(4-phenylpiperidin-1-yl)sulfanylpyridin-2-amine
SMILESNc1ncc(SN2CCC(c3ccccc3)CC2)cc1Br
InChIInChI=1S/C16H18BrN3S/c17-15-10-14(11-19-16(15)18)21-20-8-6-13(7-9-20)12-4-2-1-3-5-12/h1-5,10-11,13H,6-9H2,(H2,18,19)
InChIKeyCRASBRFPMUPJFD-UHFFFAOYSA-N
XLogP4.31
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-4-methoxyphenyl)sulfanyl-4-phenylpiperidine
CID 170743702
1-bromo-4-phenylpiperidine
CID 89020756
(4S)-4-(6-amino-5-bromo-3-pyridinyl)-1-methylpiperidin-2-one
CID 125487244
1-fluoro-4-phenylpiperidine
CID 143940552
(5-bromothiophen-3-yl)-(4-phenylpiperidin-1-yl)methanone
CID 39581702
benzene;cyclopropylbenzene
CID 144638417
6-(4-phenylpiperidin-1-yl)pyrimidine-2,4-diamine
CID 11380197
2-(4-phenylpiperidin-1-yl)aniline
CID 139916911
(5-amino-2-pyridinyl)-(4-phenylpiperidin-1-yl)methanone
CID 81310359
5-[1-(4-phenylpiperidin-1-yl)ethyl]pyridin-2-amine
CID 69324707
5-(3-phenylpyrrolidin-1-yl)pyrazin-2-amine
CID 80652395
methyl-(4-phenylpiperidin-1-yl)sulfanylcarbamic acid
CID 88823916

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(4-phenylpiperidin-1-yl)sulfanylpyridin-2-amine?
The IUPAC name of 3-bromo-5-(4-phenylpiperidin-1-yl)sulfanylpyridin-2-amine (CID 177146838) is 3-bromo-5-(4-phenylpiperidin-1-yl)sulfanylpyridin-2-amine.
What is the SMILES notation for 3-bromo-5-(4-phenylpiperidin-1-yl)sulfanylpyridin-2-amine?
The canonical SMILES for 3-bromo-5-(4-phenylpiperidin-1-yl)sulfanylpyridin-2-amine is Nc1ncc(SN2CCC(c3ccccc3)CC2)cc1Br.
What is the InChIKey of 3-bromo-5-(4-phenylpiperidin-1-yl)sulfanylpyridin-2-amine?
The InChIKey is CRASBRFPMUPJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3S/c17-15-10-14(11-19-16(15)18)21-20-8-6-13(7-9-20)12-4-2-1-3-5-12/h1-5,10-11,13H,6-9H2,(H2,18,19).
What are the key properties of 3-bromo-5-(4-phenylpiperidin-1-yl)sulfanylpyridin-2-amine?
3-bromo-5-(4-phenylpiperidin-1-yl)sulfanylpyridin-2-amine has a molecular weight of 364.31 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(4-phenylpiperidin-1-yl)sulfanylpyridin-2-amine is sourced from PubChem (CID 177146838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).