(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

C37H52N8OS — CID 146569282

IUPAC(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
SMILESCCCCC(CC)CN(CC(CC)CCCC)c1nc(-c2ccc(C)cc2)c(/N=C2/C(C)=C(C#N)C(=O)n3nc(N(C)CC)nc32)s1
InChIInChI=1S/C37H52N8OS/c1-9-14-16-27(11-3)23-44(24-28(12-4)17-15-10-2)37-40-32(29-20-18-25(6)19-21-29)34(47-37)39-31-26(7)30(22-38)35(46)45-33(31)41-36(42-45)43(8)13-5/h18-21,27-28H,9-17,23-24H2,1-8H3/b39-31-
InChIKeyWZCAFTJTXVFPRV-RZLPTWENSA-N
MW656.95 g/mol
LogP9.02
Rot. Bonds17

About (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

(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 (PubChem CID 146569282) has the molecular formula C37H52N8OS and a molecular weight of 656.95 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146569282
Molecular FormulaC37H52N8OS
Molecular Weight656.95 g/mol
Exact Mass656.40
IUPAC Name(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
SMILESCCCCC(CC)CN(CC(CC)CCCC)c1nc(-c2ccc(C)cc2)c(/N=C2/C(C)=C(C#N)C(=O)n3nc(N(C)CC)nc32)s1
InChIInChI=1S/C37H52N8OS/c1-9-14-16-27(11-3)23-44(24-28(12-4)17-15-10-2)37-40-32(29-20-18-25(6)19-21-29)34(47-37)39-31-26(7)30(22-38)35(46)45-33(31)41-36(42-45)43(8)13-5/h18-21,27-28H,9-17,23-24H2,1-8H3/b39-31-
InChIKeyWZCAFTJTXVFPRV-RZLPTWENSA-N
XLogP9.02
TPSA103.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.95
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCC(CC)CN(CC(CC)CCCC)c1nc(-c2ccc(C)cc2)c(/N=C2/C(C)=C(C#N)C(=O)n3nc(N(C)CC)nc32)s1.
What is the InChIKey of (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?
The InChIKey is WZCAFTJTXVFPRV-RZLPTWENSA-N. The full InChI is InChI=1S/C37H52N8OS/c1-9-14-16-27(11-3)23-44(24-28(12-4)17-15-10-2)37-40-32(29-20-18-25(6)19-21-29)34(47-37)39-31-26(7)30(22-38)35(46)45-33(31)41-36(42-45)43(8)13-5/h18-21,27-28H,9-17,23-24H2,1-8H3/b39-31-.
What are the key properties of (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?
(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 has a molecular weight of 656.95 g/mol, XLogP of 9.02, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146569282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).