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

C19H21Cl2N3O3S — CID 1196407

IUPACmethyl 2-[[cyclohexyl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(CN(C(=O)Nc2ccc(Cl)c(Cl)c2)C2CCCCC2)n1
InChIInChI=1S/C19H21Cl2N3O3S/c1-27-18(25)16-11-28-17(23-16)10-24(13-5-3-2-4-6-13)19(26)22-12-7-8-14(20)15(21)9-12/h7-9,11,13H,2-6,10H2,1H3,(H,22,26)
InChIKeyJVBOYJUOHQQABF-UHFFFAOYSA-N
MW442.37 g/mol
LogP5.60
Rot. Bonds5

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

methyl 2-[[cyclohexyl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 1196407) has the molecular formula C19H21Cl2N3O3S and a molecular weight of 442.37 g/mol. Its IUPAC name is methyl 2-[[cyclohexyl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[cyclohexyl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID1196407
Molecular FormulaC19H21Cl2N3O3S
Molecular Weight442.37 g/mol
Exact Mass441.07
IUPAC Namemethyl 2-[[cyclohexyl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(CN(C(=O)Nc2ccc(Cl)c(Cl)c2)C2CCCCC2)n1
InChIInChI=1S/C19H21Cl2N3O3S/c1-27-18(25)16-11-28-17(23-16)10-24(13-5-3-2-4-6-13)19(26)22-12-7-8-14(20)15(21)9-12/h7-9,11,13H,2-6,10H2,1H3,(H,22,26)
InChIKeyJVBOYJUOHQQABF-UHFFFAOYSA-N
XLogP5.60
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.37
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl 2-[[cyclohexyl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 1198204
methyl 2-[[cyclohexyl-[(3-methylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 42766896
methyl 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate
CID 1196474
methyl 2-[[cyclohexyl(cyclohexylcarbamoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 1196408
methyl 2-[[cyclopropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 1196527
methyl 2-[[cyclohexyl-[(2,3-dimethylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 5039484
methyl 2-[[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4995261
methyl 2-[[cyclobutanecarbonyl(cyclopropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 810957
methyl 2-[[cyclopropyl(naphthalen-1-ylcarbamoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 1196511
methyl 2-[[cyclopropyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 1196523
methyl 2-[[cyclopropyl-(3,5-dichlorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 1197642
ethyl 2-[[cyclopropyl-[(2,4-dichlorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 1198329

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[cyclohexyl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[cyclohexyl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate (CID 1196407) is methyl 2-[[cyclohexyl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[cyclohexyl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[cyclohexyl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(CN(C(=O)Nc2ccc(Cl)c(Cl)c2)C2CCCCC2)n1.
What is the InChIKey of methyl 2-[[cyclohexyl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is JVBOYJUOHQQABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O3S/c1-27-18(25)16-11-28-17(23-16)10-24(13-5-3-2-4-6-13)19(26)22-12-7-8-14(20)15(21)9-12/h7-9,11,13H,2-6,10H2,1H3,(H,22,26).
What are the key properties of methyl 2-[[cyclohexyl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate?
methyl 2-[[cyclohexyl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 442.37 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[cyclohexyl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 1196407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).