6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethyl-1,3-thiazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one

C26H27N5OS — CID 137226688

IUPAC6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethyl-1,3-thiazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one
SMILESCCc1cnc(-c2cc(-c3ccc(C4=CCC(C)(C)CC4)cc3)[nH]c(=O)c2-c2ncn[nH]2)s1
InChIInChI=1S/C26H27N5OS/c1-4-19-14-27-25(33-19)20-13-21(30-24(32)22(20)23-28-15-29-31-23)18-7-5-16(6-8-18)17-9-11-26(2,3)12-10-17/h5-9,13-15H,4,10-12H2,1-3H3,(H,30,32)(H,28,29,31)
InChIKeyQGRJMZTUASDSSR-UHFFFAOYSA-N
MW457.60 g/mol
LogP6.11
Rot. Bonds5

About 6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethyl-1,3-thiazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one

6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethyl-1,3-thiazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one (PubChem CID 137226688) has the molecular formula C26H27N5OS and a molecular weight of 457.60 g/mol. Its IUPAC name is 6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethyl-1,3-thiazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethyl-1,3-thiazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one
PubChem CID137226688
Molecular FormulaC26H27N5OS
Molecular Weight457.60 g/mol
Exact Mass457.19
IUPAC Name6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethyl-1,3-thiazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one
SMILESCCc1cnc(-c2cc(-c3ccc(C4=CCC(C)(C)CC4)cc3)[nH]c(=O)c2-c2ncn[nH]2)s1
InChIInChI=1S/C26H27N5OS/c1-4-19-14-27-25(33-19)20-13-21(30-24(32)22(20)23-28-15-29-31-23)18-7-5-16(6-8-18)17-9-11-26(2,3)12-10-17/h5-9,13-15H,4,10-12H2,1-3H3,(H,30,32)(H,28,29,31)
InChIKeyQGRJMZTUASDSSR-UHFFFAOYSA-N
XLogP6.11
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethyl-1,3-thiazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one with MolForge

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Related Compounds

2-{1-(4-ethylbenzyl)-5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-1,2,4-triazol-3-yl}acetamide
CID 72901164
4-(2-isopropyl-1,3-thiazol-5-yl)-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 122566130
4-(4-methylphenyl)-3-(2H-tetrazol-5-yl)-6-[5-(7,7,7-trifluoroheptyl)-1,3-thiazol-2-yl]-1H-pyridin-2-one
CID 137179214
(3R)-N-[(2S)-2-(dimethylamino)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]propyl]-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 165404889
(3S)-N-[(2S)-2-(dimethylamino)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]propyl]-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 165405485
(Z)-3-(5-methyl-1,3-thiazol-2-yl)-N-[(2S)-2-[methyl-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]amino]propyl]-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide
CID 166025554
(Z)-N-[(2S)-2-(dimethylamino)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]propyl]-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide
CID 170698672
N-[(2S)-2-(dimethylamino)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]propyl]-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide
CID 174189064
N-[2-(dimethylamino)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]propyl]-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide
CID 175526108
2-(2-fluorophenyl)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1,3-thiazole-5-carboxamide
CID 56084592
2-[(4-fluorophenyl)methyl]-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-1,3-thiazole-5-carboxamide
CID 60297350
2-[(4-fluorophenyl)methyl]-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1,3-thiazole-5-carboxamide
CID 72040873

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethyl-1,3-thiazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one?
The IUPAC name of 6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethyl-1,3-thiazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one (CID 137226688) is 6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethyl-1,3-thiazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one.
What is the SMILES notation for 6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethyl-1,3-thiazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one?
The canonical SMILES for 6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethyl-1,3-thiazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one is CCc1cnc(-c2cc(-c3ccc(C4=CCC(C)(C)CC4)cc3)[nH]c(=O)c2-c2ncn[nH]2)s1.
What is the InChIKey of 6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethyl-1,3-thiazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one?
The InChIKey is QGRJMZTUASDSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5OS/c1-4-19-14-27-25(33-19)20-13-21(30-24(32)22(20)23-28-15-29-31-23)18-7-5-16(6-8-18)17-9-11-26(2,3)12-10-17/h5-9,13-15H,4,10-12H2,1-3H3,(H,30,32)(H,28,29,31).
What are the key properties of 6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethyl-1,3-thiazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one?
6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethyl-1,3-thiazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one has a molecular weight of 457.60 g/mol, XLogP of 6.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethyl-1,3-thiazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one is sourced from PubChem (CID 137226688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).