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

C23H25N3O2S2 — CID 171646341

IUPACmethyl 2-[[4-(cyclopenten-1-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2cccs2)cnc1Nc1nc(C2=CCCC2)c(CC(C)C)s1
InChIInChI=1S/C23H25N3O2S2/c1-14(2)11-19-20(15-7-4-5-8-15)25-23(30-19)26-21-17(22(27)28-3)12-16(13-24-21)18-9-6-10-29-18/h6-7,9-10,12-14H,4-5,8,11H2,1-3H3,(H,24,25,26)
InChIKeySXDYCJDDJPSYSR-UHFFFAOYSA-N
MW439.61 g/mol
LogP6.56
Rot. Bonds7

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

methyl 2-[[4-(cyclopenten-1-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate (PubChem CID 171646341) has the molecular formula C23H25N3O2S2 and a molecular weight of 439.61 g/mol. Its IUPAC name is methyl 2-[[4-(cyclopenten-1-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-(cyclopenten-1-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate
PubChem CID171646341
Molecular FormulaC23H25N3O2S2
Molecular Weight439.61 g/mol
Exact Mass439.14
IUPAC Namemethyl 2-[[4-(cyclopenten-1-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2cccs2)cnc1Nc1nc(C2=CCCC2)c(CC(C)C)s1
InChIInChI=1S/C23H25N3O2S2/c1-14(2)11-19-20(15-7-4-5-8-15)25-23(30-19)26-21-17(22(27)28-3)12-16(13-24-21)18-9-6-10-29-18/h6-7,9-10,12-14H,4-5,8,11H2,1-3H3,(H,24,25,26)
InChIKeySXDYCJDDJPSYSR-UHFFFAOYSA-N
XLogP6.56
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.61
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
2-[[4-methyl-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
CID 171646447
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-[[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-[3-methoxy-5-(trifluoromethyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
CID 167489191
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-[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
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
ethane;methyl 2-[[5-(cyclohexen-1-yl)-4-ethyl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylate
CID 167489827
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-(cyclopenten-1-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate?
The IUPAC name of methyl 2-[[4-(cyclopenten-1-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate (CID 171646341) is methyl 2-[[4-(cyclopenten-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-(cyclopenten-1-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate?
The canonical SMILES for methyl 2-[[4-(cyclopenten-1-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate is COC(=O)c1cc(-c2cccs2)cnc1Nc1nc(C2=CCCC2)c(CC(C)C)s1.
What is the InChIKey of methyl 2-[[4-(cyclopenten-1-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate?
The InChIKey is SXDYCJDDJPSYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S2/c1-14(2)11-19-20(15-7-4-5-8-15)25-23(30-19)26-21-17(22(27)28-3)12-16(13-24-21)18-9-6-10-29-18/h6-7,9-10,12-14H,4-5,8,11H2,1-3H3,(H,24,25,26).
What are the key properties of methyl 2-[[4-(cyclopenten-1-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate?
methyl 2-[[4-(cyclopenten-1-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate has a molecular weight of 439.61 g/mol, XLogP of 6.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(cyclopenten-1-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate is sourced from PubChem (CID 171646341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).