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

C25H26N6O2S2 — CID 175231122

IUPAC2-(4-aminopiperidin-1-yl)-6-[[4-(1,1-dioxothiazin-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/C25H26N6O2S2/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/h3-8,11,14,19H,2,9-10,12-13,17,28H2,1H3
InChIKeyZNDPWJXHQCDNGC-UHFFFAOYSA-N
MW506.66 g/mol
LogP3.78
Rot. Bonds6

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

2-(4-aminopiperidin-1-yl)-6-[[4-(1,1-dioxothiazin-2-yl)phenyl]methylsulfanyl]-4-ethylpyridine-3,5-dicarbonitrile (PubChem CID 175231122) has the molecular formula C25H26N6O2S2 and a molecular weight of 506.66 g/mol. Its IUPAC name is 2-(4-aminopiperidin-1-yl)-6-[[4-(1,1-dioxothiazin-2-yl)phenyl]methylsulfanyl]-4-ethylpyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-(4-aminopiperidin-1-yl)-6-[[4-(1,1-dioxothiazin-2-yl)phenyl]methylsulfanyl]-4-ethylpyridine-3,5-dicarbonitrile
PubChem CID175231122
Molecular FormulaC25H26N6O2S2
Molecular Weight506.66 g/mol
Exact Mass506.16
IUPAC Name2-(4-aminopiperidin-1-yl)-6-[[4-(1,1-dioxothiazin-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/C25H26N6O2S2/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/h3-8,11,14,19H,2,9-10,12-13,17,28H2,1H3
InChIKeyZNDPWJXHQCDNGC-UHFFFAOYSA-N
XLogP3.78
TPSA127.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.66
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminopiperidin-1-yl)-6-[[4-(1,1-dioxothiazin-2-yl)phenyl]methylsulfanyl]-4-ethylpyridine-3,5-dicarbonitrile?
The IUPAC name of 2-(4-aminopiperidin-1-yl)-6-[[4-(1,1-dioxothiazin-2-yl)phenyl]methylsulfanyl]-4-ethylpyridine-3,5-dicarbonitrile (CID 175231122) is 2-(4-aminopiperidin-1-yl)-6-[[4-(1,1-dioxothiazin-2-yl)phenyl]methylsulfanyl]-4-ethylpyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-(4-aminopiperidin-1-yl)-6-[[4-(1,1-dioxothiazin-2-yl)phenyl]methylsulfanyl]-4-ethylpyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-(4-aminopiperidin-1-yl)-6-[[4-(1,1-dioxothiazin-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-dioxothiazin-2-yl)phenyl]methylsulfanyl]-4-ethylpyridine-3,5-dicarbonitrile?
The InChIKey is ZNDPWJXHQCDNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2S2/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/h3-8,11,14,19H,2,9-10,12-13,17,28H2,1H3.
What are the key properties of 2-(4-aminopiperidin-1-yl)-6-[[4-(1,1-dioxothiazin-2-yl)phenyl]methylsulfanyl]-4-ethylpyridine-3,5-dicarbonitrile?
2-(4-aminopiperidin-1-yl)-6-[[4-(1,1-dioxothiazin-2-yl)phenyl]methylsulfanyl]-4-ethylpyridine-3,5-dicarbonitrile has a molecular weight of 506.66 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminopiperidin-1-yl)-6-[[4-(1,1-dioxothiazin-2-yl)phenyl]methylsulfanyl]-4-ethylpyridine-3,5-dicarbonitrile is sourced from PubChem (CID 175231122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).