[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(4-bromophenyl)sulfanylpiperidin-1-yl]methanone

C23H29BrN4OS — CID 143495423

IUPAC[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(4-bromophenyl)sulfanylpiperidin-1-yl]methanone
SMILESNc1cc(CN2CCC(C(=O)N3CCC(Sc4ccc(Br)cc4)CC3)CC2)ccn1
InChIInChI=1S/C23H29BrN4OS/c24-19-1-3-20(4-2-19)30-21-8-13-28(14-9-21)23(29)18-6-11-27(12-7-18)16-17-5-10-26-22(25)15-17/h1-5,10,15,18,21H,6-9,11-14,16H2,(H2,25,26)
InChIKeyZOJLLKJRTFDXQH-UHFFFAOYSA-N
MW489.48 g/mol
LogP4.42
Rot. Bonds5

About [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(4-bromophenyl)sulfanylpiperidin-1-yl]methanone

[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(4-bromophenyl)sulfanylpiperidin-1-yl]methanone (PubChem CID 143495423) has the molecular formula C23H29BrN4OS and a molecular weight of 489.48 g/mol. Its IUPAC name is [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(4-bromophenyl)sulfanylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(4-bromophenyl)sulfanylpiperidin-1-yl]methanone
PubChem CID143495423
Molecular FormulaC23H29BrN4OS
Molecular Weight489.48 g/mol
Exact Mass488.12
IUPAC Name[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(4-bromophenyl)sulfanylpiperidin-1-yl]methanone
SMILESNc1cc(CN2CCC(C(=O)N3CCC(Sc4ccc(Br)cc4)CC3)CC2)ccn1
InChIInChI=1S/C23H29BrN4OS/c24-19-1-3-20(4-2-19)30-21-8-13-28(14-9-21)23(29)18-6-11-27(12-7-18)16-17-5-10-26-22(25)15-17/h1-5,10,15,18,21H,6-9,11-14,16H2,(H2,25,26)
InChIKeyZOJLLKJRTFDXQH-UHFFFAOYSA-N
XLogP4.42
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(4-bromophenyl)sulfanylpiperidin-1-yl]methanone with MolForge

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Related Compounds

[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)piperidin-1-yl]methanone
CID 44816346
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylmethanone
CID 58335010
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[N-methoxy-C-(4-methylphenyl)carbonimidoyl]piperidin-1-yl]methanone
CID 145470599
[4-[(2-amino-5-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]methanone
CID 89125704
[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-(2,3-dihydropyridin-6-yl)methanone;ethane
CID 145470592
(2Z,4E)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-bromo-5-methylsulfanyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one
CID 143382531
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-C-(4-chlorophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]methanone
CID 21306782
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-N-methoxy-C-pyrazin-2-ylcarbonimidoyl]piperidin-1-yl]methanone
CID 10296831
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(3-methylpyridine-2-carboximidoyl)piperidin-1-yl]methanone
CID 142137751
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(2-methoxy-1-pyridin-2-ylethenyl)piperidin-1-yl]methanone
CID 71068075
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-N-ethoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone
CID 21306788
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(N-methoxy-C-thiophen-3-ylcarbonimidoyl)piperidin-1-yl]methanone
CID 59275029

Frequently Asked Questions

What is the IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(4-bromophenyl)sulfanylpiperidin-1-yl]methanone?
The IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(4-bromophenyl)sulfanylpiperidin-1-yl]methanone (CID 143495423) is [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(4-bromophenyl)sulfanylpiperidin-1-yl]methanone.
What is the SMILES notation for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(4-bromophenyl)sulfanylpiperidin-1-yl]methanone?
The canonical SMILES for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(4-bromophenyl)sulfanylpiperidin-1-yl]methanone is Nc1cc(CN2CCC(C(=O)N3CCC(Sc4ccc(Br)cc4)CC3)CC2)ccn1.
What is the InChIKey of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(4-bromophenyl)sulfanylpiperidin-1-yl]methanone?
The InChIKey is ZOJLLKJRTFDXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN4OS/c24-19-1-3-20(4-2-19)30-21-8-13-28(14-9-21)23(29)18-6-11-27(12-7-18)16-17-5-10-26-22(25)15-17/h1-5,10,15,18,21H,6-9,11-14,16H2,(H2,25,26).
What are the key properties of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(4-bromophenyl)sulfanylpiperidin-1-yl]methanone?
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(4-bromophenyl)sulfanylpiperidin-1-yl]methanone has a molecular weight of 489.48 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(4-bromophenyl)sulfanylpiperidin-1-yl]methanone is sourced from PubChem (CID 143495423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).