azocan-1-yl-[6-chloro-3-[(3-methylsulfanylpropylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methanone

C20H29ClN4OS — CID 42513954

IUPACazocan-1-yl-[6-chloro-3-[(3-methylsulfanylpropylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methanone
SMILESCSCCCNCc1c(C(=O)N2CCCCCCC2)nc2ccc(Cl)cn12
InChIInChI=1S/C20H29ClN4OS/c1-27-13-7-10-22-14-17-19(23-18-9-8-16(21)15-25(17)18)20(26)24-11-5-3-2-4-6-12-24/h8-9,15,22H,2-7,10-14H2,1H3
InChIKeyWXGVKYVKPYEINA-UHFFFAOYSA-N
MW409.00 g/mol
LogP4.24
Rot. Bonds7

About azocan-1-yl-[6-chloro-3-[(3-methylsulfanylpropylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methanone

azocan-1-yl-[6-chloro-3-[(3-methylsulfanylpropylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methanone (PubChem CID 42513954) has the molecular formula C20H29ClN4OS and a molecular weight of 409.00 g/mol. Its IUPAC name is azocan-1-yl-[6-chloro-3-[(3-methylsulfanylpropylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methanone.

Molecular Properties

Compound Nameazocan-1-yl-[6-chloro-3-[(3-methylsulfanylpropylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methanone
PubChem CID42513954
Molecular FormulaC20H29ClN4OS
Molecular Weight409.00 g/mol
Exact Mass408.18
IUPAC Nameazocan-1-yl-[6-chloro-3-[(3-methylsulfanylpropylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methanone
SMILESCSCCCNCc1c(C(=O)N2CCCCCCC2)nc2ccc(Cl)cn12
InChIInChI=1S/C20H29ClN4OS/c1-27-13-7-10-22-14-17-19(23-18-9-8-16(21)15-25(17)18)20(26)24-11-5-3-2-4-6-12-24/h8-9,15,22H,2-7,10-14H2,1H3
InChIKeyWXGVKYVKPYEINA-UHFFFAOYSA-N
XLogP4.24
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.00
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 42512739
azocan-1-yl-[6-chloro-3-[(2-pyrazol-1-ylethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methanone
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azocan-1-yl-[6-chloro-3-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]imidazo[1,2-a]pyridin-2-yl]methanone
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azocan-1-yl-[6-chloro-3-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]imidazo[1,2-a]pyridin-2-yl]methanone
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methyl (2S)-1-[[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl]pyrrolidine-2-carboxylate
CID 42286529
azocan-1-yl-[6-chloro-3-[[[(2R)-4-pyrazol-1-ylbutan-2-yl]amino]methyl]imidazo[1,2-a]pyridin-2-yl]methanone
CID 25287105
[6-chloro-3-[[2-(4-hydroxypiperidin-1-yl)ethylamino]methyl]imidazo[1,2-a]pyridin-2-yl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 74558862
azocan-1-yl-[6-chloro-3-[[(2S)-2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methyl]imidazo[1,2-a]pyridin-2-yl]methanone
CID 95502478
1-[[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-3-carboxamide
CID 45204252
[6-chloro-3-[[(3-fluoro-4-methylphenyl)methylamino]methyl]imidazo[1,2-a]pyridin-2-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 45235579

Frequently Asked Questions

What is the IUPAC name of azocan-1-yl-[6-chloro-3-[(3-methylsulfanylpropylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methanone?
The IUPAC name of azocan-1-yl-[6-chloro-3-[(3-methylsulfanylpropylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methanone (CID 42513954) is azocan-1-yl-[6-chloro-3-[(3-methylsulfanylpropylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methanone.
What is the SMILES notation for azocan-1-yl-[6-chloro-3-[(3-methylsulfanylpropylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methanone?
The canonical SMILES for azocan-1-yl-[6-chloro-3-[(3-methylsulfanylpropylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methanone is CSCCCNCc1c(C(=O)N2CCCCCCC2)nc2ccc(Cl)cn12.
What is the InChIKey of azocan-1-yl-[6-chloro-3-[(3-methylsulfanylpropylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methanone?
The InChIKey is WXGVKYVKPYEINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN4OS/c1-27-13-7-10-22-14-17-19(23-18-9-8-16(21)15-25(17)18)20(26)24-11-5-3-2-4-6-12-24/h8-9,15,22H,2-7,10-14H2,1H3.
What are the key properties of azocan-1-yl-[6-chloro-3-[(3-methylsulfanylpropylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methanone?
azocan-1-yl-[6-chloro-3-[(3-methylsulfanylpropylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methanone has a molecular weight of 409.00 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azocan-1-yl-[6-chloro-3-[(3-methylsulfanylpropylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methanone is sourced from PubChem (CID 42513954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).