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

C27H37N3O3S — CID 4983882

IUPACethyl 4-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-1-(cyclohexylmethyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2cc(C(=O)NCCC3=CCCCC3)c(C)n2CC2CCCCC2)cs1
InChIInChI=1S/C27H37N3O3S/c1-3-33-27(32)26-29-23(18-34-26)24-16-22(19(2)30(24)17-21-12-8-5-9-13-21)25(31)28-15-14-20-10-6-4-7-11-20/h10,16,18,21H,3-9,11-15,17H2,1-2H3,(H,28,31)
InChIKeyZRHZVJRQCLSWFE-UHFFFAOYSA-N
MW483.68 g/mol
LogP6.30
Rot. Bonds9

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

ethyl 4-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-1-(cyclohexylmethyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate (PubChem CID 4983882) has the molecular formula C27H37N3O3S and a molecular weight of 483.68 g/mol. Its IUPAC name is ethyl 4-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-1-(cyclohexylmethyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-1-(cyclohexylmethyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate
PubChem CID4983882
Molecular FormulaC27H37N3O3S
Molecular Weight483.68 g/mol
Exact Mass483.26
IUPAC Nameethyl 4-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-1-(cyclohexylmethyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2cc(C(=O)NCCC3=CCCCC3)c(C)n2CC2CCCCC2)cs1
InChIInChI=1S/C27H37N3O3S/c1-3-33-27(32)26-29-23(18-34-26)24-16-22(19(2)30(24)17-21-12-8-5-9-13-21)25(31)28-15-14-20-10-6-4-7-11-20/h10,16,18,21H,3-9,11-15,17H2,1-2H3,(H,28,31)
InChIKeyZRHZVJRQCLSWFE-UHFFFAOYSA-N
XLogP6.30
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.68
LogP ≤ 56.30
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
N-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohexylmethyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 4983884
N-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohexylmethyl)-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 4983821
ethyl 4-[1-[2-(cyclohexen-1-yl)ethyl]-4-(2-ethylhexylcarbamoyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 3705215
ethyl 4-[4-(butylcarbamoyl)-5-methyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 5010949
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
5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(cyclohexen-1-yl)ethyl]-N-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide
CID 3861353
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
N-[2-(cyclohexen-1-yl)ethyl]-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxamide
CID 3867094
N-butyl-1-(cyclohexylmethyl)-5-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 10004068
ethyl 4-[5-methyl-1-(2-methylpropyl)-4-(2-methylpropylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 3676562

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-1-(cyclohexylmethyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-1-(cyclohexylmethyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate (CID 4983882) is ethyl 4-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-1-(cyclohexylmethyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-1-(cyclohexylmethyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-1-(cyclohexylmethyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(-c2cc(C(=O)NCCC3=CCCCC3)c(C)n2CC2CCCCC2)cs1.
What is the InChIKey of ethyl 4-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-1-(cyclohexylmethyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate?
The InChIKey is ZRHZVJRQCLSWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O3S/c1-3-33-27(32)26-29-23(18-34-26)24-16-22(19(2)30(24)17-21-12-8-5-9-13-21)25(31)28-15-14-20-10-6-4-7-11-20/h10,16,18,21H,3-9,11-15,17H2,1-2H3,(H,28,31).
What are the key properties of ethyl 4-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-1-(cyclohexylmethyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate?
ethyl 4-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-1-(cyclohexylmethyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate has a molecular weight of 483.68 g/mol, XLogP of 6.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-1-(cyclohexylmethyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 4983882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).