ethane;methyl 2-[[5-(cyclohexen-1-yl)-4-ethyl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylate

C26H31N3O2S — CID 167489827

IUPACethane;methyl 2-[[5-(cyclohexen-1-yl)-4-ethyl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylate
SMILESCC.CCc1nc(Nc2ncc(-c3ccccc3)cc2C(=O)OC)sc1C1=CCCCC1
InChIInChI=1S/C24H25N3O2S.C2H6/c1-3-20-21(17-12-8-5-9-13-17)30-24(26-20)27-22-19(23(28)29-2)14-18(15-25-22)16-10-6-4-7-11-16;1-2/h4,6-7,10-12,14-15H,3,5,8-9,13H2,1-2H3,(H,25,26,27);1-2H3
InChIKeyQWHZUTKGPRLJEY-UHFFFAOYSA-N
MW449.62 g/mol
LogP7.28
Rot. Bonds6

About ethane;methyl 2-[[5-(cyclohexen-1-yl)-4-ethyl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylate

ethane;methyl 2-[[5-(cyclohexen-1-yl)-4-ethyl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylate (PubChem CID 167489827) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is ethane;methyl 2-[[5-(cyclohexen-1-yl)-4-ethyl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethane;methyl 2-[[5-(cyclohexen-1-yl)-4-ethyl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylate
PubChem CID167489827
Molecular FormulaC26H31N3O2S
Molecular Weight449.62 g/mol
Exact Mass449.21
IUPAC Nameethane;methyl 2-[[5-(cyclohexen-1-yl)-4-ethyl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylate
SMILESCC.CCc1nc(Nc2ncc(-c3ccccc3)cc2C(=O)OC)sc1C1=CCCCC1
InChIInChI=1S/C24H25N3O2S.C2H6/c1-3-20-21(17-12-8-5-9-13-17)30-24(26-20)27-22-19(23(28)29-2)14-18(15-25-22)16-10-6-4-7-11-16;1-2/h4,6-7,10-12,14-15H,3,5,8-9,13H2,1-2H3,(H,25,26,27);1-2H3
InChIKeyQWHZUTKGPRLJEY-UHFFFAOYSA-N
XLogP7.28
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethane;methyl 2-[[5-(cyclohexen-1-yl)-4-ethyl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[4-(cyclopenten-1-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate
CID 171646341
methyl 2-[[5-[(E)-hept-2-en-3-yl]-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylate
CID 167489914
methyl 2-[[4-(4-fluoro-4-methylcyclohexen-1-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate
CID 171646361
ethane;methyl 2-[[4-(3-methylbutyl)-5-(4-methylsulfinylphenyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate
CID 167489862
methyl 3-phenylquinoline-5-carboxylate
CID 15789216
methyl 3-(4-ethyl-5-methyl-1,3-thiazol-2-yl)benzoate
CID 79036936
ethane;methyl 2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-pyridin-2-ylpyridine-3-carboxylate
CID 156849088
CID 167489882
CID 167489882
methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 68922961
methyl 2-anilino-5-bromopyridine-3-carboxylate
CID 14222077
methyl 3-hydroxy-5-phenylpyridine-2-carboxylate
CID 16681140
2,3-diethyl-5-methylpyrazine;methyl 2-hydroxybenzoate
CID 162249956

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[[5-(cyclohexen-1-yl)-4-ethyl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylate?
The IUPAC name of ethane;methyl 2-[[5-(cyclohexen-1-yl)-4-ethyl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylate (CID 167489827) is ethane;methyl 2-[[5-(cyclohexen-1-yl)-4-ethyl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylate.
What is the SMILES notation for ethane;methyl 2-[[5-(cyclohexen-1-yl)-4-ethyl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylate?
The canonical SMILES for ethane;methyl 2-[[5-(cyclohexen-1-yl)-4-ethyl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylate is CC.CCc1nc(Nc2ncc(-c3ccccc3)cc2C(=O)OC)sc1C1=CCCCC1.
What is the InChIKey of ethane;methyl 2-[[5-(cyclohexen-1-yl)-4-ethyl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylate?
The InChIKey is QWHZUTKGPRLJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2S.C2H6/c1-3-20-21(17-12-8-5-9-13-17)30-24(26-20)27-22-19(23(28)29-2)14-18(15-25-22)16-10-6-4-7-11-16;1-2/h4,6-7,10-12,14-15H,3,5,8-9,13H2,1-2H3,(H,25,26,27);1-2H3.
What are the key properties of ethane;methyl 2-[[5-(cyclohexen-1-yl)-4-ethyl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylate?
ethane;methyl 2-[[5-(cyclohexen-1-yl)-4-ethyl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylate has a molecular weight of 449.62 g/mol, XLogP of 7.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[[5-(cyclohexen-1-yl)-4-ethyl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylate is sourced from PubChem (CID 167489827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).