methyl 2-[[4-(4-fluoro-4-methylcyclohexen-1-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate

C25H28FN3O2S2 — CID 171646361

IUPACmethyl 2-[[4-(4-fluoro-4-methylcyclohexen-1-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2cccs2)cnc1Nc1nc(C2=CCC(C)(F)CC2)c(CC(C)C)s1
InChIInChI=1S/C25H28FN3O2S2/c1-15(2)12-20-21(16-7-9-25(3,26)10-8-16)28-24(33-20)29-22-18(23(30)31-4)13-17(14-27-22)19-6-5-11-32-19/h5-7,11,13-15H,8-10,12H2,1-4H3,(H,27,28,29)
InChIKeyMMDLIDMKDIBDEY-UHFFFAOYSA-N
MW485.65 g/mol
LogP7.29
Rot. Bonds7

About methyl 2-[[4-(4-fluoro-4-methylcyclohexen-1-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate

methyl 2-[[4-(4-fluoro-4-methylcyclohexen-1-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate (PubChem CID 171646361) has the molecular formula C25H28FN3O2S2 and a molecular weight of 485.65 g/mol. Its IUPAC name is methyl 2-[[4-(4-fluoro-4-methylcyclohexen-1-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-fluoro-4-methylcyclohexen-1-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate
PubChem CID171646361
Molecular FormulaC25H28FN3O2S2
Molecular Weight485.65 g/mol
Exact Mass485.16
IUPAC Namemethyl 2-[[4-(4-fluoro-4-methylcyclohexen-1-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2cccs2)cnc1Nc1nc(C2=CCC(C)(F)CC2)c(CC(C)C)s1
InChIInChI=1S/C25H28FN3O2S2/c1-15(2)12-20-21(16-7-9-25(3,26)10-8-16)28-24(33-20)29-22-18(23(30)31-4)13-17(14-27-22)19-6-5-11-32-19/h5-7,11,13-15H,8-10,12H2,1-4H3,(H,27,28,29)
InChIKeyMMDLIDMKDIBDEY-UHFFFAOYSA-N
XLogP7.29
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.65
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[4-(4-fluoro-4-methylcyclohexen-1-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-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
2-[[4-methyl-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
CID 171646447
2-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
CID 167489191
2-[[4-(3-ethoxy-4-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
CID 167489216
2-[[5-(2-methylpropyl)-4-(3-propoxyphenyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
CID 168739584
2-[[4-[4-chloro-3-(2-methoxyethoxy)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
CID 167489081
2-[[5-(2-methylpropyl)-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 156849050
ethane;methyl 2-[[4-(3-methylbutyl)-5-(4-methylsulfinylphenyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate
CID 167489862
2-[[4-[3-[2-[2-(diethylamino)ethoxy]ethoxy]phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
CID 168739583
2-[[4-[4-[2-[2-(diethylamino)ethoxy]ethoxy]phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid;N,N-dimethylmethanamine
CID 167489379
methyl 2-[[5-(2-methylpropyl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate
CID 176669938
2-[[5-(2,2-dimethylpropyl)-4-(4-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
CID 167489210

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4-fluoro-4-methylcyclohexen-1-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate?
The IUPAC name of 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) is methyl 2-[[4-(4-fluoro-4-methylcyclohexen-1-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-(4-fluoro-4-methylcyclohexen-1-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate?
The canonical SMILES for methyl 2-[[4-(4-fluoro-4-methylcyclohexen-1-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate is COC(=O)c1cc(-c2cccs2)cnc1Nc1nc(C2=CCC(C)(F)CC2)c(CC(C)C)s1.
What is the InChIKey of methyl 2-[[4-(4-fluoro-4-methylcyclohexen-1-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate?
The InChIKey is MMDLIDMKDIBDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O2S2/c1-15(2)12-20-21(16-7-9-25(3,26)10-8-16)28-24(33-20)29-22-18(23(30)31-4)13-17(14-27-22)19-6-5-11-32-19/h5-7,11,13-15H,8-10,12H2,1-4H3,(H,27,28,29).
What are the key properties of methyl 2-[[4-(4-fluoro-4-methylcyclohexen-1-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate?
methyl 2-[[4-(4-fluoro-4-methylcyclohexen-1-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate has a molecular weight of 485.65 g/mol, XLogP of 7.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4-fluoro-4-methylcyclohexen-1-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate is sourced from PubChem (CID 171646361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).