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

C23H31N3O4S — CID 5131138

IUPACethyl 4-[1-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxyethylcarbamoyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2cc(C(=O)NCCOC)c(C)n2CCC2=CCCCC2)cs1
InChIInChI=1S/C23H31N3O4S/c1-4-30-23(28)22-25-19(15-31-22)20-14-18(21(27)24-11-13-29-3)16(2)26(20)12-10-17-8-6-5-7-9-17/h8,14-15H,4-7,9-13H2,1-3H3,(H,24,27)
InChIKeyXXZZNXGTUNNBHL-UHFFFAOYSA-N
MW445.59 g/mol
LogP4.36
Rot. Bonds10

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

ethyl 4-[1-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxyethylcarbamoyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate (PubChem CID 5131138) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is ethyl 4-[1-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxyethylcarbamoyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxyethylcarbamoyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate
PubChem CID5131138
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Nameethyl 4-[1-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxyethylcarbamoyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2cc(C(=O)NCCOC)c(C)n2CCC2=CCCCC2)cs1
InChIInChI=1S/C23H31N3O4S/c1-4-30-23(28)22-25-19(15-31-22)20-14-18(21(27)24-11-13-29-3)16(2)26(20)12-10-17-8-6-5-7-9-17/h8,14-15H,4-7,9-13H2,1-3H3,(H,24,27)
InChIKeyXXZZNXGTUNNBHL-UHFFFAOYSA-N
XLogP4.36
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-1-(cyclohexylmethyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 4983882
ethyl 4-[1-[2-(cyclohexen-1-yl)ethyl]-4-(2-ethylhexylcarbamoyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 3705215
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-(cyclohexen-1-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 5158392
ethyl 4-[1-[2-(4-methoxyphenyl)ethyl]-5-methyl-4-(2-methylpropylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 4204599
N-(2-methoxyethyl)-1-(3-methoxypropyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3476879
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxyethyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3759435
N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 3707554
ethyl 4-[1-[2-(4-methoxyphenyl)ethyl]-5-methyl-4-(oxolan-2-ylmethylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 4995731
ethyl 4-[5-methyl-1-(2-methylpropyl)-4-(2-methylpropylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 3676562
N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 5101417

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxyethylcarbamoyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[1-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxyethylcarbamoyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate (CID 5131138) is ethyl 4-[1-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxyethylcarbamoyl)-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-methoxyethylcarbamoyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[1-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxyethylcarbamoyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(-c2cc(C(=O)NCCOC)c(C)n2CCC2=CCCCC2)cs1.
What is the InChIKey of ethyl 4-[1-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxyethylcarbamoyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate?
The InChIKey is XXZZNXGTUNNBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-4-30-23(28)22-25-19(15-31-22)20-14-18(21(27)24-11-13-29-3)16(2)26(20)12-10-17-8-6-5-7-9-17/h8,14-15H,4-7,9-13H2,1-3H3,(H,24,27).
What are the key properties of ethyl 4-[1-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxyethylcarbamoyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate?
ethyl 4-[1-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxyethylcarbamoyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate has a molecular weight of 445.59 g/mol, XLogP of 4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxyethylcarbamoyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 5131138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).