2-(4-aminopiperidin-1-yl)-6-[[4-(1,1-dihydroxythiazin-2-yl)phenyl]methylsulfanyl]-4-ethylpyridine-3,5-dicarbonitrile

C25H28N6O2S2 — CID 175231124

IUPAC2-(4-aminopiperidin-1-yl)-6-[[4-(1,1-dihydroxythiazin-2-yl)phenyl]methylsulfanyl]-4-ethylpyridine-3,5-dicarbonitrile
SMILESCCc1c(C#N)c(SCc2ccc(N3C=CC=CS3(O)O)cc2)nc(N2CCC(N)CC2)c1C#N
InChIInChI=1S/C25H28N6O2S2/c1-2-21-22(15-26)24(30-12-9-19(28)10-13-30)29-25(23(21)16-27)34-17-18-5-7-20(8-6-18)31-11-3-4-14-35(31,32)33/h3-8,11,14,19,32-33H,2,9-10,12-13,17,28H2,1H3
InChIKeyALHCRJSBEOQXRR-UHFFFAOYSA-N
MW508.67 g/mol
LogP5.12
Rot. Bonds6

About 2-(4-aminopiperidin-1-yl)-6-[[4-(1,1-dihydroxythiazin-2-yl)phenyl]methylsulfanyl]-4-ethylpyridine-3,5-dicarbonitrile

2-(4-aminopiperidin-1-yl)-6-[[4-(1,1-dihydroxythiazin-2-yl)phenyl]methylsulfanyl]-4-ethylpyridine-3,5-dicarbonitrile (PubChem CID 175231124) has the molecular formula C25H28N6O2S2 and a molecular weight of 508.67 g/mol. Its IUPAC name is 2-(4-aminopiperidin-1-yl)-6-[[4-(1,1-dihydroxythiazin-2-yl)phenyl]methylsulfanyl]-4-ethylpyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-(4-aminopiperidin-1-yl)-6-[[4-(1,1-dihydroxythiazin-2-yl)phenyl]methylsulfanyl]-4-ethylpyridine-3,5-dicarbonitrile
PubChem CID175231124
Molecular FormulaC25H28N6O2S2
Molecular Weight508.67 g/mol
Exact Mass508.17
IUPAC Name2-(4-aminopiperidin-1-yl)-6-[[4-(1,1-dihydroxythiazin-2-yl)phenyl]methylsulfanyl]-4-ethylpyridine-3,5-dicarbonitrile
SMILESCCc1c(C#N)c(SCc2ccc(N3C=CC=CS3(O)O)cc2)nc(N2CCC(N)CC2)c1C#N
InChIInChI=1S/C25H28N6O2S2/c1-2-21-22(15-26)24(30-12-9-19(28)10-13-30)29-25(23(21)16-27)34-17-18-5-7-20(8-6-18)31-11-3-4-14-35(31,32)33/h3-8,11,14,19,32-33H,2,9-10,12-13,17,28H2,1H3
InChIKeyALHCRJSBEOQXRR-UHFFFAOYSA-N
XLogP5.12
TPSA133.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.67
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-(4-aminopiperidin-1-yl)-6-[[4-(1,1-dihydroxythiazin-2-yl)phenyl]methylsulfanyl]-4-ethylpyridine-3,5-dicarbonitrile with MolForge

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Related Compounds

US10975056, Example 569
CID 132232638
US10975056, Example 601
CID 132232650
US10975056, Example 604
CID 132232782
US10975056, Example 556
CID 132233404
US10975056, Example 587
CID 132233421
US10975056, Example 681
CID 132248961
CID 134797884
CID 134797884
5-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]thiophene-3-carbonitrile
CID 71233367
2-[[4-(1,1-Dihydroxy-1,2-thiazolidin-2-yl)phenyl]methylsulfanyl]-6-[4-(2,2-dimethylpropylamino)piperidin-1-yl]-4-ethylpyridine-3,5-dicarbonitrile
CID 132232627
2-(4-Aminopiperidin-1-yl)-6-[[4-(1,1-dihydroxythiazinan-2-yl)phenyl]methylsulfanyl]-4-ethylpyridine-3,5-dicarbonitrile
CID 132232647
N-[4-[1-[[6-(4-aminopiperidin-1-yl)-3,5-dicyano-4-ethyl-2-pyridinyl]sulfanyl]ethyl]phenyl]-N-methylmethanesulfonamide
CID 132232668
2-[[4-(1,1-Dihydroxythiazinan-2-yl)phenyl]methylsulfanyl]-6-[4-(2,2-dimethylpropylamino)piperidin-1-yl]-4-ethylpyridine-3,5-dicarbonitrile
CID 132232784

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminopiperidin-1-yl)-6-[[4-(1,1-dihydroxythiazin-2-yl)phenyl]methylsulfanyl]-4-ethylpyridine-3,5-dicarbonitrile?
The IUPAC name of 2-(4-aminopiperidin-1-yl)-6-[[4-(1,1-dihydroxythiazin-2-yl)phenyl]methylsulfanyl]-4-ethylpyridine-3,5-dicarbonitrile (CID 175231124) is 2-(4-aminopiperidin-1-yl)-6-[[4-(1,1-dihydroxythiazin-2-yl)phenyl]methylsulfanyl]-4-ethylpyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-(4-aminopiperidin-1-yl)-6-[[4-(1,1-dihydroxythiazin-2-yl)phenyl]methylsulfanyl]-4-ethylpyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-(4-aminopiperidin-1-yl)-6-[[4-(1,1-dihydroxythiazin-2-yl)phenyl]methylsulfanyl]-4-ethylpyridine-3,5-dicarbonitrile is CCc1c(C#N)c(SCc2ccc(N3C=CC=CS3(O)O)cc2)nc(N2CCC(N)CC2)c1C#N.
What is the InChIKey of 2-(4-aminopiperidin-1-yl)-6-[[4-(1,1-dihydroxythiazin-2-yl)phenyl]methylsulfanyl]-4-ethylpyridine-3,5-dicarbonitrile?
The InChIKey is ALHCRJSBEOQXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2S2/c1-2-21-22(15-26)24(30-12-9-19(28)10-13-30)29-25(23(21)16-27)34-17-18-5-7-20(8-6-18)31-11-3-4-14-35(31,32)33/h3-8,11,14,19,32-33H,2,9-10,12-13,17,28H2,1H3.
What are the key properties of 2-(4-aminopiperidin-1-yl)-6-[[4-(1,1-dihydroxythiazin-2-yl)phenyl]methylsulfanyl]-4-ethylpyridine-3,5-dicarbonitrile?
2-(4-aminopiperidin-1-yl)-6-[[4-(1,1-dihydroxythiazin-2-yl)phenyl]methylsulfanyl]-4-ethylpyridine-3,5-dicarbonitrile has a molecular weight of 508.67 g/mol, XLogP of 5.12, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminopiperidin-1-yl)-6-[[4-(1,1-dihydroxythiazin-2-yl)phenyl]methylsulfanyl]-4-ethylpyridine-3,5-dicarbonitrile is sourced from PubChem (CID 175231124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).