ethyl 4-[1-[2-(cyclohexen-1-yl)ethyl]-4-(2-ethylhexylcarbamoyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate

C28H41N3O3S — CID 3705215

IUPACethyl 4-[1-[2-(cyclohexen-1-yl)ethyl]-4-(2-ethylhexylcarbamoyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate
SMILESCCCCC(CC)CNC(=O)c1cc(-c2csc(C(=O)OCC)n2)n(CCC2=CCCCC2)c1C
InChIInChI=1S/C28H41N3O3S/c1-5-8-12-21(6-2)18-29-26(32)23-17-25(24-19-35-27(30-24)28(33)34-7-3)31(20(23)4)16-15-22-13-10-9-11-14-22/h13,17,19,21H,5-12,14-16,18H2,1-4H3,(H,29,32)
InChIKeyVJAOHHQEMBRZGP-UHFFFAOYSA-N
MW499.72 g/mol
LogP6.93
Rot. Bonds13

About ethyl 4-[1-[2-(cyclohexen-1-yl)ethyl]-4-(2-ethylhexylcarbamoyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate

ethyl 4-[1-[2-(cyclohexen-1-yl)ethyl]-4-(2-ethylhexylcarbamoyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate (PubChem CID 3705215) has the molecular formula C28H41N3O3S and a molecular weight of 499.72 g/mol. Its IUPAC name is ethyl 4-[1-[2-(cyclohexen-1-yl)ethyl]-4-(2-ethylhexylcarbamoyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-[2-(cyclohexen-1-yl)ethyl]-4-(2-ethylhexylcarbamoyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate
PubChem CID3705215
Molecular FormulaC28H41N3O3S
Molecular Weight499.72 g/mol
Exact Mass499.29
IUPAC Nameethyl 4-[1-[2-(cyclohexen-1-yl)ethyl]-4-(2-ethylhexylcarbamoyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate
SMILESCCCCC(CC)CNC(=O)c1cc(-c2csc(C(=O)OCC)n2)n(CCC2=CCCCC2)c1C
InChIInChI=1S/C28H41N3O3S/c1-5-8-12-21(6-2)18-29-26(32)23-17-25(24-19-35-27(30-24)28(33)34-7-3)31(20(23)4)16-15-22-13-10-9-11-14-22/h13,17,19,21H,5-12,14-16,18H2,1-4H3,(H,29,32)
InChIKeyVJAOHHQEMBRZGP-UHFFFAOYSA-N
XLogP6.93
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.72
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[1-[2-(cyclohexen-1-yl)ethyl]-4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 3557920
ethyl 4-[1-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxyethylcarbamoyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 5131138
ethyl 4-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-1-(cyclohexylmethyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 4983882
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3777211
ethyl 4-[1-[2-(4-methoxyphenyl)ethyl]-5-methyl-4-(2-methylpropylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 4204599
ethyl 4-[5-methyl-1-(2-methylpropyl)-4-(2-methylpropylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 3676562
5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methylpyrrole-3-carboxamide
CID 3761547
N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 5158390
N-(2-ethylhexyl)-1-[(4-methoxyphenyl)methyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 3842235
N-(2-ethylhexyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 3687242
ethyl 4-[4-(butylcarbamoyl)-5-methyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 5010949
5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methylpyrrole-3-carboxamide
CID 3337512

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[2-(cyclohexen-1-yl)ethyl]-4-(2-ethylhexylcarbamoyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[1-[2-(cyclohexen-1-yl)ethyl]-4-(2-ethylhexylcarbamoyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate (CID 3705215) is ethyl 4-[1-[2-(cyclohexen-1-yl)ethyl]-4-(2-ethylhexylcarbamoyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[1-[2-(cyclohexen-1-yl)ethyl]-4-(2-ethylhexylcarbamoyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[1-[2-(cyclohexen-1-yl)ethyl]-4-(2-ethylhexylcarbamoyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate is CCCCC(CC)CNC(=O)c1cc(-c2csc(C(=O)OCC)n2)n(CCC2=CCCCC2)c1C.
What is the InChIKey of ethyl 4-[1-[2-(cyclohexen-1-yl)ethyl]-4-(2-ethylhexylcarbamoyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate?
The InChIKey is VJAOHHQEMBRZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O3S/c1-5-8-12-21(6-2)18-29-26(32)23-17-25(24-19-35-27(30-24)28(33)34-7-3)31(20(23)4)16-15-22-13-10-9-11-14-22/h13,17,19,21H,5-12,14-16,18H2,1-4H3,(H,29,32).
What are the key properties of ethyl 4-[1-[2-(cyclohexen-1-yl)ethyl]-4-(2-ethylhexylcarbamoyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate?
ethyl 4-[1-[2-(cyclohexen-1-yl)ethyl]-4-(2-ethylhexylcarbamoyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate has a molecular weight of 499.72 g/mol, XLogP of 6.93, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[2-(cyclohexen-1-yl)ethyl]-4-(2-ethylhexylcarbamoyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 3705215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).