ethyl 2-[[cyclohexyl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate

C20H23Cl2N3O3S — CID 1198204

IUPACethyl 2-[[cyclohexyl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CN(C(=O)Nc2ccc(Cl)c(Cl)c2)C2CCCCC2)n1
InChIInChI=1S/C20H23Cl2N3O3S/c1-2-28-19(26)17-12-29-18(24-17)11-25(14-6-4-3-5-7-14)20(27)23-13-8-9-15(21)16(22)10-13/h8-10,12,14H,2-7,11H2,1H3,(H,23,27)
InChIKeyZJODLVKMUNBQCS-UHFFFAOYSA-N
MW456.40 g/mol
LogP5.99
Rot. Bonds6

About ethyl 2-[[cyclohexyl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate

ethyl 2-[[cyclohexyl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 1198204) has the molecular formula C20H23Cl2N3O3S and a molecular weight of 456.40 g/mol. Its IUPAC name is ethyl 2-[[cyclohexyl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[cyclohexyl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID1198204
Molecular FormulaC20H23Cl2N3O3S
Molecular Weight456.40 g/mol
Exact Mass455.08
IUPAC Nameethyl 2-[[cyclohexyl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CN(C(=O)Nc2ccc(Cl)c(Cl)c2)C2CCCCC2)n1
InChIInChI=1S/C20H23Cl2N3O3S/c1-2-28-19(26)17-12-29-18(24-17)11-25(14-6-4-3-5-7-14)20(27)23-13-8-9-15(21)16(22)10-13/h8-10,12,14H,2-7,11H2,1H3,(H,23,27)
InChIKeyZJODLVKMUNBQCS-UHFFFAOYSA-N
XLogP5.99
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.40
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[cyclohexyl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 1196407
ethyl 2-[[cyclopropyl-[(3-fluorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 1198322
ethyl 2-[[cyclopropyl-[(2,4-dichlorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 1198329
ethyl 2-[[cyclopropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 1198335
methyl 2-[[cyclohexyl-[(3-methylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 42766896
ethyl 2-[[cyclopropyl-[(2,6-dimethylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 1198331
ethyl 2-[[cyclohexyl(thiophene-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 1196655
ethyl 2-[[(4-tert-butylbenzoyl)-cyclohexylamino]methyl]-1,3-thiazole-4-carboxylate
CID 4024013
ethyl 2-[[cyclohexyl-(3-fluorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 1196722
methyl 2-[[cyclohexyl-[(2,3-dimethylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 5039484
ethyl 2-[[cyclohexyl(methylsulfonyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42767655
methyl 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate
CID 1196474

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[cyclohexyl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[cyclohexyl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate (CID 1198204) is ethyl 2-[[cyclohexyl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[cyclohexyl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[cyclohexyl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(CN(C(=O)Nc2ccc(Cl)c(Cl)c2)C2CCCCC2)n1.
What is the InChIKey of ethyl 2-[[cyclohexyl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is ZJODLVKMUNBQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O3S/c1-2-28-19(26)17-12-29-18(24-17)11-25(14-6-4-3-5-7-14)20(27)23-13-8-9-15(21)16(22)10-13/h8-10,12,14H,2-7,11H2,1H3,(H,23,27).
What are the key properties of ethyl 2-[[cyclohexyl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[cyclohexyl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 456.40 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[cyclohexyl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 1198204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).