(8Z)-8-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]imino]-2-(2,2-dimethylpropyl)-7-methyl-5-oxo-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile

C36H57N7OS — CID 146569345

IUPAC(8Z)-8-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]imino]-2-(2,2-dimethylpropyl)-7-methyl-5-oxo-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile
SMILESCCCCC(CC)CN(CC(CC)CCCC)c1nc(C(C)(C)C)c(/N=C2/C(C)=C(C#N)C(=O)n3nc(CC(C)(C)C)nc32)s1
InChIInChI=1S/C36H57N7OS/c1-12-16-18-25(14-3)22-42(23-26(15-4)19-17-13-2)34-40-30(36(9,10)11)32(45-34)39-29-24(5)27(21-37)33(44)43-31(29)38-28(41-43)20-35(6,7)8/h25-26H,12-20,22-23H2,1-11H3/b39-29-
InChIKeyCIMJMRNJCWEMDC-RGINJTCGSA-N
MW635.97 g/mol
LogP9.47
Rot. Bonds15

About (8Z)-8-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]imino]-2-(2,2-dimethylpropyl)-7-methyl-5-oxo-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile

(8Z)-8-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]imino]-2-(2,2-dimethylpropyl)-7-methyl-5-oxo-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile (PubChem CID 146569345) has the molecular formula C36H57N7OS and a molecular weight of 635.97 g/mol. Its IUPAC name is (8Z)-8-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]imino]-2-(2,2-dimethylpropyl)-7-methyl-5-oxo-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile.

Molecular Properties

Compound Name(8Z)-8-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]imino]-2-(2,2-dimethylpropyl)-7-methyl-5-oxo-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile
PubChem CID146569345
Molecular FormulaC36H57N7OS
Molecular Weight635.97 g/mol
Exact Mass635.43
IUPAC Name(8Z)-8-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]imino]-2-(2,2-dimethylpropyl)-7-methyl-5-oxo-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile
SMILESCCCCC(CC)CN(CC(CC)CCCC)c1nc(C(C)(C)C)c(/N=C2/C(C)=C(C#N)C(=O)n3nc(CC(C)(C)C)nc32)s1
InChIInChI=1S/C36H57N7OS/c1-12-16-18-25(14-3)22-42(23-26(15-4)19-17-13-2)34-40-30(36(9,10)11)32(45-34)39-29-24(5)27(21-37)33(44)43-31(29)38-28(41-43)20-35(6,7)8/h25-26H,12-20,22-23H2,1-11H3/b39-29-
InChIKeyCIMJMRNJCWEMDC-RGINJTCGSA-N
XLogP9.47
TPSA100.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.97
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (8Z)-8-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]imino]-2-(2,2-dimethylpropyl)-7-methyl-5-oxo-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8Z)-8-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]imino]-2-(2,2-dimethylpropyl)-7-methyl-5-oxo-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile?
The IUPAC name of (8Z)-8-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]imino]-2-(2,2-dimethylpropyl)-7-methyl-5-oxo-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile (CID 146569345) is (8Z)-8-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]imino]-2-(2,2-dimethylpropyl)-7-methyl-5-oxo-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile.
What is the SMILES notation for (8Z)-8-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]imino]-2-(2,2-dimethylpropyl)-7-methyl-5-oxo-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile?
The canonical SMILES for (8Z)-8-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]imino]-2-(2,2-dimethylpropyl)-7-methyl-5-oxo-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile is CCCCC(CC)CN(CC(CC)CCCC)c1nc(C(C)(C)C)c(/N=C2/C(C)=C(C#N)C(=O)n3nc(CC(C)(C)C)nc32)s1.
What is the InChIKey of (8Z)-8-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]imino]-2-(2,2-dimethylpropyl)-7-methyl-5-oxo-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile?
The InChIKey is CIMJMRNJCWEMDC-RGINJTCGSA-N. The full InChI is InChI=1S/C36H57N7OS/c1-12-16-18-25(14-3)22-42(23-26(15-4)19-17-13-2)34-40-30(36(9,10)11)32(45-34)39-29-24(5)27(21-37)33(44)43-31(29)38-28(41-43)20-35(6,7)8/h25-26H,12-20,22-23H2,1-11H3/b39-29-.
What are the key properties of (8Z)-8-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]imino]-2-(2,2-dimethylpropyl)-7-methyl-5-oxo-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile?
(8Z)-8-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]imino]-2-(2,2-dimethylpropyl)-7-methyl-5-oxo-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile has a molecular weight of 635.97 g/mol, XLogP of 9.47, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8Z)-8-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]imino]-2-(2,2-dimethylpropyl)-7-methyl-5-oxo-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile is sourced from PubChem (CID 146569345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).