N-[(5Z)-3-cyano-5-[[2-[2-ethylhexyl-[(2S)-2-ethylhexyl]amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]-N,2,2-trimethylpropanamide

C42H61N5O3S — CID 122658840

IUPACN-[(5Z)-3-cyano-5-[[2-[2-ethylhexyl-[(2S)-2-ethylhexyl]amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]-N,2,2-trimethylpropanamide
SMILESCCCCC(CC)CN(C[C@@H](CC)CCCC)c1nc(-c2c(C)cc(C)cc2C)c(/C=C2\C(=O)N(N(C)C(=O)C(C)(C)C)C(=O)C(C#N)=C2C)s1
InChIInChI=1S/C42H61N5O3S/c1-13-17-19-31(15-3)25-46(26-32(16-4)20-18-14-2)41-44-37(36-28(6)21-27(5)22-29(36)7)35(51-41)23-33-30(8)34(24-43)39(49)47(38(33)48)45(12)40(50)42(9,10)11/h21-23,31-32H,13-20,25-26H2,1-12H3/b33-23-/t31-,32?/m0/s1
InChIKeyKXYDWBYSXCAZMV-CFDJHBKASA-N
MW716.05 g/mol
LogP9.99
Rot. Bonds16

About N-[(5Z)-3-cyano-5-[[2-[2-ethylhexyl-[(2S)-2-ethylhexyl]amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]-N,2,2-trimethylpropanamide

N-[(5Z)-3-cyano-5-[[2-[2-ethylhexyl-[(2S)-2-ethylhexyl]amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]-N,2,2-trimethylpropanamide (PubChem CID 122658840) has the molecular formula C42H61N5O3S and a molecular weight of 716.05 g/mol. Its IUPAC name is N-[(5Z)-3-cyano-5-[[2-[2-ethylhexyl-[(2S)-2-ethylhexyl]amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]-N,2,2-trimethylpropanamide.

Molecular Properties

Compound NameN-[(5Z)-3-cyano-5-[[2-[2-ethylhexyl-[(2S)-2-ethylhexyl]amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]-N,2,2-trimethylpropanamide
PubChem CID122658840
Molecular FormulaC42H61N5O3S
Molecular Weight716.05 g/mol
Exact Mass715.45
IUPAC NameN-[(5Z)-3-cyano-5-[[2-[2-ethylhexyl-[(2S)-2-ethylhexyl]amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]-N,2,2-trimethylpropanamide
SMILESCCCCC(CC)CN(C[C@@H](CC)CCCC)c1nc(-c2c(C)cc(C)cc2C)c(/C=C2\C(=O)N(N(C)C(=O)C(C)(C)C)C(=O)C(C#N)=C2C)s1
InChIInChI=1S/C42H61N5O3S/c1-13-17-19-31(15-3)25-46(26-32(16-4)20-18-14-2)41-44-37(36-28(6)21-27(5)22-29(36)7)35(51-41)23-33-30(8)34(24-43)39(49)47(38(33)48)45(12)40(50)42(9,10)11/h21-23,31-32H,13-20,25-26H2,1-12H3/b33-23-/t31-,32?/m0/s1
InChIKeyKXYDWBYSXCAZMV-CFDJHBKASA-N
XLogP9.99
TPSA97.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.05
LogP ≤ 59.99
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'}

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Related Compounds

(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]methylidene]-1-(dibutylamino)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 90207962
(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
2-[bis(2-ethylhexyl)amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carbaldehyde
CID 90207933
(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxo-1-phenylpyridine-3-carbonitrile
CID 134393823
N-acetyl-N-[(5Z)-3-cyano-5-[[2-(dibutylamino)-4-phenyl-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzamide;N-[(3Z)-3-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-5-cyano-2,6-dioxo-4-propyl-1-pyridinyl]-N,2,2-trimethylpropanamide;N-[(5Z)-3-cyano-5-[[2-(dibutylamino)-4-phenyl-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzamide;(5Z)-5-[[2-(dibutylamino)-4-phenyl-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 159646547
N-[(3Z)-3-[[2-[bis(3-methylbutyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]-N-methylbenzamide
CID 118582094
(4Z)-4-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 122630432
(4Z)-4-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-5-tert-butyl-2-methylpyrazol-3-one
CID 122630443
(6Z)-6-[[2-[bis(2-ethylhexyl)amino]-5-(2,4,6-trimethylphenyl)-3H-pyrrol-4-yl]methylidene]-4,5-dimethyl-2-nonan-5-ylcyclohex-4-ene-1,3-dione;(6Z)-6-[[2-[bis(2-ethylhexyl)amino]-5-(2,4,6-trimethylphenyl)-3H-pyrrol-4-yl]methylidene]-2-(4,4-dimethyl-3-oxopentan-2-yl)-4,5-dimethylcyclohex-4-ene-1,3-dione;(6Z)-6-[[2-(dibutylamino)-4-(2,6-dimethylphenyl)-1,3-thiazol-5-yl]methylidene]-2-(5,5-dimethyl-4-oxohexan-3-yl)-4,5-dimethylcyclohex-4-ene-1,3-dione
CID 161160388
(5Z)-5-[[2-(dibutylamino)-4-phenyl-1,3-thiazol-5-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
CID 10961571
(8Z)-8-[[2-[bis(2-ethylhexyl)amino]-4-(4-methylphenyl)-1,3-thiazol-5-yl]imino]-2-[ethyl(methyl)amino]-7-methyl-5-oxo-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile
CID 146569282
N-acetyl-N-[(3Z)-3-[[4-tert-butyl-2-(dimethylamino)-1,3-thiazol-5-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]benzamide
CID 118316826

Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-3-cyano-5-[[2-[2-ethylhexyl-[(2S)-2-ethylhexyl]amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]-N,2,2-trimethylpropanamide?
The IUPAC name of N-[(5Z)-3-cyano-5-[[2-[2-ethylhexyl-[(2S)-2-ethylhexyl]amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]-N,2,2-trimethylpropanamide (CID 122658840) is N-[(5Z)-3-cyano-5-[[2-[2-ethylhexyl-[(2S)-2-ethylhexyl]amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]-N,2,2-trimethylpropanamide.
What is the SMILES notation for N-[(5Z)-3-cyano-5-[[2-[2-ethylhexyl-[(2S)-2-ethylhexyl]amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]-N,2,2-trimethylpropanamide?
The canonical SMILES for N-[(5Z)-3-cyano-5-[[2-[2-ethylhexyl-[(2S)-2-ethylhexyl]amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]-N,2,2-trimethylpropanamide is CCCCC(CC)CN(C[C@@H](CC)CCCC)c1nc(-c2c(C)cc(C)cc2C)c(/C=C2\C(=O)N(N(C)C(=O)C(C)(C)C)C(=O)C(C#N)=C2C)s1.
What is the InChIKey of N-[(5Z)-3-cyano-5-[[2-[2-ethylhexyl-[(2S)-2-ethylhexyl]amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]-N,2,2-trimethylpropanamide?
The InChIKey is KXYDWBYSXCAZMV-CFDJHBKASA-N. The full InChI is InChI=1S/C42H61N5O3S/c1-13-17-19-31(15-3)25-46(26-32(16-4)20-18-14-2)41-44-37(36-28(6)21-27(5)22-29(36)7)35(51-41)23-33-30(8)34(24-43)39(49)47(38(33)48)45(12)40(50)42(9,10)11/h21-23,31-32H,13-20,25-26H2,1-12H3/b33-23-/t31-,32?/m0/s1.
What are the key properties of N-[(5Z)-3-cyano-5-[[2-[2-ethylhexyl-[(2S)-2-ethylhexyl]amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]-N,2,2-trimethylpropanamide?
N-[(5Z)-3-cyano-5-[[2-[2-ethylhexyl-[(2S)-2-ethylhexyl]amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]-N,2,2-trimethylpropanamide has a molecular weight of 716.05 g/mol, XLogP of 9.99, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-3-cyano-5-[[2-[2-ethylhexyl-[(2S)-2-ethylhexyl]amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]-N,2,2-trimethylpropanamide is sourced from PubChem (CID 122658840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).