(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-(4-cyclohexyl-2,6-dimethylphenyl)-1,3-thiazol-5-yl]methylidene]-1-(dimethylamino)-4-methyl-2,6-dioxopyridine-3-carbonitrile

C43H63N5O2S — CID 90213659

IUPAC(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-(4-cyclohexyl-2,6-dimethylphenyl)-1,3-thiazol-5-yl]methylidene]-1-(dimethylamino)-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCCCCC(CC)CN(CC(CC)CCCC)c1nc(-c2c(C)cc(C3CCCCC3)cc2C)c(/C=C2\C(=O)N(N(C)C)C(=O)C(C#N)=C2C)s1
InChIInChI=1S/C43H63N5O2S/c1-10-14-19-32(12-3)27-47(28-33(13-4)20-15-11-2)43-45-40(39-29(5)23-35(24-30(39)6)34-21-17-16-18-22-34)38(51-43)25-36-31(7)37(26-44)42(50)48(41(36)49)46(8)9/h23-25,32-34H,10-22,27-28H2,1-9H3/b36-25-
InChIKeyYNQAOOKNTAJFIP-LAKKEJQSSA-N
MW714.08 g/mol
LogP10.78
Rot. Bonds17

About (5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-(4-cyclohexyl-2,6-dimethylphenyl)-1,3-thiazol-5-yl]methylidene]-1-(dimethylamino)-4-methyl-2,6-dioxopyridine-3-carbonitrile

(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-(4-cyclohexyl-2,6-dimethylphenyl)-1,3-thiazol-5-yl]methylidene]-1-(dimethylamino)-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 90213659) has the molecular formula C43H63N5O2S and a molecular weight of 714.08 g/mol. Its IUPAC name is (5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-(4-cyclohexyl-2,6-dimethylphenyl)-1,3-thiazol-5-yl]methylidene]-1-(dimethylamino)-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-(4-cyclohexyl-2,6-dimethylphenyl)-1,3-thiazol-5-yl]methylidene]-1-(dimethylamino)-4-methyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID90213659
Molecular FormulaC43H63N5O2S
Molecular Weight714.08 g/mol
Exact Mass713.47
IUPAC Name(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-(4-cyclohexyl-2,6-dimethylphenyl)-1,3-thiazol-5-yl]methylidene]-1-(dimethylamino)-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCCCCC(CC)CN(CC(CC)CCCC)c1nc(-c2c(C)cc(C3CCCCC3)cc2C)c(/C=C2\C(=O)N(N(C)C)C(=O)C(C#N)=C2C)s1
InChIInChI=1S/C43H63N5O2S/c1-10-14-19-32(12-3)27-47(28-33(13-4)20-15-11-2)43-45-40(39-29(5)23-35(24-30(39)6)34-21-17-16-18-22-34)38(51-43)25-36-31(7)37(26-44)42(50)48(41(36)49)46(8)9/h23-25,32-34H,10-22,27-28H2,1-9H3/b36-25-
InChIKeyYNQAOOKNTAJFIP-LAKKEJQSSA-N
XLogP10.78
TPSA80.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.08
LogP ≤ 510.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-(4-cyclohexyl-2,6-dimethylphenyl)-1,3-thiazol-5-yl]methylidene]-1-(dimethylamino)-4-methyl-2,6-dioxopyridine-3-carbonitrile 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 (5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-(4-cyclohexyl-2,6-dimethylphenyl)-1,3-thiazol-5-yl]methylidene]-1-(dimethylamino)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-(4-cyclohexyl-2,6-dimethylphenyl)-1,3-thiazol-5-yl]methylidene]-1-(dimethylamino)-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 90213659) is (5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-(4-cyclohexyl-2,6-dimethylphenyl)-1,3-thiazol-5-yl]methylidene]-1-(dimethylamino)-4-methyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-(4-cyclohexyl-2,6-dimethylphenyl)-1,3-thiazol-5-yl]methylidene]-1-(dimethylamino)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-(4-cyclohexyl-2,6-dimethylphenyl)-1,3-thiazol-5-yl]methylidene]-1-(dimethylamino)-4-methyl-2,6-dioxopyridine-3-carbonitrile is CCCCC(CC)CN(CC(CC)CCCC)c1nc(-c2c(C)cc(C3CCCCC3)cc2C)c(/C=C2\C(=O)N(N(C)C)C(=O)C(C#N)=C2C)s1.
What is the InChIKey of (5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-(4-cyclohexyl-2,6-dimethylphenyl)-1,3-thiazol-5-yl]methylidene]-1-(dimethylamino)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is YNQAOOKNTAJFIP-LAKKEJQSSA-N. The full InChI is InChI=1S/C43H63N5O2S/c1-10-14-19-32(12-3)27-47(28-33(13-4)20-15-11-2)43-45-40(39-29(5)23-35(24-30(39)6)34-21-17-16-18-22-34)38(51-43)25-36-31(7)37(26-44)42(50)48(41(36)49)46(8)9/h23-25,32-34H,10-22,27-28H2,1-9H3/b36-25-.
What are the key properties of (5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-(4-cyclohexyl-2,6-dimethylphenyl)-1,3-thiazol-5-yl]methylidene]-1-(dimethylamino)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-(4-cyclohexyl-2,6-dimethylphenyl)-1,3-thiazol-5-yl]methylidene]-1-(dimethylamino)-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 714.08 g/mol, XLogP of 10.78, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-(4-cyclohexyl-2,6-dimethylphenyl)-1,3-thiazol-5-yl]methylidene]-1-(dimethylamino)-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 90213659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).