ethyl 2-[[2-cyclopentyl-1-(4-methylsulfonylphenyl)cyclopropanecarbonyl]amino]-1,3-thiazole-4-carboxylate

C22H26N2O5S2 — CID 85129388

IUPACethyl 2-[[2-cyclopentyl-1-(4-methylsulfonylphenyl)cyclopropanecarbonyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)C2(c3ccc(S(C)(=O)=O)cc3)CC2C2CCCC2)n1
InChIInChI=1S/C22H26N2O5S2/c1-3-29-19(25)18-13-30-21(23-18)24-20(26)22(12-17(22)14-6-4-5-7-14)15-8-10-16(11-9-15)31(2,27)28/h8-11,13-14,17H,3-7,12H2,1-2H3,(H,23,24,26)
InChIKeyGGKLKAHYFDHZDL-UHFFFAOYSA-N
MW462.59 g/mol
LogP3.81
Rot. Bonds7

About ethyl 2-[[2-cyclopentyl-1-(4-methylsulfonylphenyl)cyclopropanecarbonyl]amino]-1,3-thiazole-4-carboxylate

ethyl 2-[[2-cyclopentyl-1-(4-methylsulfonylphenyl)cyclopropanecarbonyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 85129388) has the molecular formula C22H26N2O5S2 and a molecular weight of 462.59 g/mol. Its IUPAC name is ethyl 2-[[2-cyclopentyl-1-(4-methylsulfonylphenyl)cyclopropanecarbonyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-cyclopentyl-1-(4-methylsulfonylphenyl)cyclopropanecarbonyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID85129388
Molecular FormulaC22H26N2O5S2
Molecular Weight462.59 g/mol
Exact Mass462.13
IUPAC Nameethyl 2-[[2-cyclopentyl-1-(4-methylsulfonylphenyl)cyclopropanecarbonyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)C2(c3ccc(S(C)(=O)=O)cc3)CC2C2CCCC2)n1
InChIInChI=1S/C22H26N2O5S2/c1-3-29-19(25)18-13-30-21(23-18)24-20(26)22(12-17(22)14-6-4-5-7-14)15-8-10-16(11-9-15)31(2,27)28/h8-11,13-14,17H,3-7,12H2,1-2H3,(H,23,24,26)
InChIKeyGGKLKAHYFDHZDL-UHFFFAOYSA-N
XLogP3.81
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-cyclopentyl-1-(4-methylsulfonylphenyl)cyclopropanecarbonyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[2-cyclopentyl-1-(4-methylsulfonylphenyl)cyclopropanecarbonyl]amino]-1,3-thiazole-4-carboxylate (CID 85129388) is ethyl 2-[[2-cyclopentyl-1-(4-methylsulfonylphenyl)cyclopropanecarbonyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[2-cyclopentyl-1-(4-methylsulfonylphenyl)cyclopropanecarbonyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[2-cyclopentyl-1-(4-methylsulfonylphenyl)cyclopropanecarbonyl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NC(=O)C2(c3ccc(S(C)(=O)=O)cc3)CC2C2CCCC2)n1.
What is the InChIKey of ethyl 2-[[2-cyclopentyl-1-(4-methylsulfonylphenyl)cyclopropanecarbonyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is GGKLKAHYFDHZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S2/c1-3-29-19(25)18-13-30-21(23-18)24-20(26)22(12-17(22)14-6-4-5-7-14)15-8-10-16(11-9-15)31(2,27)28/h8-11,13-14,17H,3-7,12H2,1-2H3,(H,23,24,26).
What are the key properties of ethyl 2-[[2-cyclopentyl-1-(4-methylsulfonylphenyl)cyclopropanecarbonyl]amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[[2-cyclopentyl-1-(4-methylsulfonylphenyl)cyclopropanecarbonyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 462.59 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-cyclopentyl-1-(4-methylsulfonylphenyl)cyclopropanecarbonyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 85129388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).