(2Z)-2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)acetonitrile

C25H29N7S — CID 24885838

IUPAC(2Z)-2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)acetonitrile
SMILESCN(C)c1nc(/C(C#N)=C2/NC(c3ccccc3)=CS2)nc(N2CCCC3CCCCC32)n1
InChIInChI=1S/C25H29N7S/c1-31(2)24-28-22(19(15-26)23-27-20(16-33-23)17-9-4-3-5-10-17)29-25(30-24)32-14-8-12-18-11-6-7-13-21(18)32/h3-5,9-10,16,18,21,27H,6-8,11-14H2,1-2H3/b23-19-
InChIKeyMHYOFUTWFIIFIU-NMWGTECJSA-N
MW459.62 g/mol
LogP4.62
Rot. Bonds4

About (2Z)-2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)acetonitrile

(2Z)-2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)acetonitrile (PubChem CID 24885838) has the molecular formula C25H29N7S and a molecular weight of 459.62 g/mol. Its IUPAC name is (2Z)-2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)acetonitrile.

Molecular Properties

Compound Name(2Z)-2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)acetonitrile
PubChem CID24885838
Molecular FormulaC25H29N7S
Molecular Weight459.62 g/mol
Exact Mass459.22
IUPAC Name(2Z)-2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)acetonitrile
SMILESCN(C)c1nc(/C(C#N)=C2/NC(c3ccccc3)=CS2)nc(N2CCCC3CCCCC32)n1
InChIInChI=1S/C25H29N7S/c1-31(2)24-28-22(19(15-26)23-27-20(16-33-23)17-9-4-3-5-10-17)29-25(30-24)32-14-8-12-18-11-6-7-13-21(18)32/h3-5,9-10,16,18,21,27H,6-8,11-14H2,1-2H3/b23-19-
InChIKeyMHYOFUTWFIIFIU-NMWGTECJSA-N
XLogP4.62
TPSA80.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2Z)-2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)acetonitrile with MolForge

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

Launch Full Analysis

Related Compounds

(2Z)-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)-2-[2-[N-(3-pyrrolidin-1-ylpropyl)anilino]pyrimidin-4-yl]acetonitrile
CID 69499122
6-(2-cyclopentylpyrrolidin-1-yl)-2-N,4-N,4-N-trimethyl-1,3,5-triazine-2,4-diamine
CID 80792754
(2Z)-2-[4-(methylamino)-6-(4-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]-2-(4-methyl-3H-1,3-thiazol-2-ylidene)acetonitrile
CID 24886325
2-(2-cyclopentylpyrrolidin-1-yl)-6-methylpyrimidine-4-carboxylic acid
CID 107553733
6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-N-ethyl-4-N,4-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 82752442
4-[(4aS,7aS)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-N,N-dimethyl-6-propan-2-yl-1,3,5-triazin-2-amine
CID 167830308
(2R)-1-[4-(dimethylamino)-6-methyl-1,3,5-triazin-2-yl]pyrrolidine-2-carboxylic acid
CID 122051780
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pyrimidin-4-amine
CID 116796481
1-(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 18008426
1-[6-(2-cyclopentylpyrrolidin-1-yl)-2-pyridinyl]-N-methylmethanamine
CID 62294232
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-6-bromopyrimidin-4-amine
CID 116796943
2-cyclohexyl-1-phenylpiperidine
CID 11736671

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)acetonitrile?
The IUPAC name of (2Z)-2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)acetonitrile (CID 24885838) is (2Z)-2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)acetonitrile.
What is the SMILES notation for (2Z)-2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)acetonitrile?
The canonical SMILES for (2Z)-2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)acetonitrile is CN(C)c1nc(/C(C#N)=C2/NC(c3ccccc3)=CS2)nc(N2CCCC3CCCCC32)n1.
What is the InChIKey of (2Z)-2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)acetonitrile?
The InChIKey is MHYOFUTWFIIFIU-NMWGTECJSA-N. The full InChI is InChI=1S/C25H29N7S/c1-31(2)24-28-22(19(15-26)23-27-20(16-33-23)17-9-4-3-5-10-17)29-25(30-24)32-14-8-12-18-11-6-7-13-21(18)32/h3-5,9-10,16,18,21,27H,6-8,11-14H2,1-2H3/b23-19-.
What are the key properties of (2Z)-2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)acetonitrile?
(2Z)-2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)acetonitrile has a molecular weight of 459.62 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)acetonitrile is sourced from PubChem (CID 24885838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).