methyl 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate

C16H17Cl2N3O3S — CID 1196474

IUPACmethyl 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(CN(C(=O)Nc2ccc(Cl)c(Cl)c2)C(C)C)n1
InChIInChI=1S/C16H17Cl2N3O3S/c1-9(2)21(7-14-20-13(8-25-14)15(22)24-3)16(23)19-10-4-5-11(17)12(18)6-10/h4-6,8-9H,7H2,1-3H3,(H,19,23)
InChIKeyMZTQGNOGNOXEGK-UHFFFAOYSA-N
MW402.30 g/mol
LogP4.68
Rot. Bonds5

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

methyl 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 1196474) has the molecular formula C16H17Cl2N3O3S and a molecular weight of 402.30 g/mol. Its IUPAC name is methyl 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID1196474
Molecular FormulaC16H17Cl2N3O3S
Molecular Weight402.30 g/mol
Exact Mass401.04
IUPAC Namemethyl 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(CN(C(=O)Nc2ccc(Cl)c(Cl)c2)C(C)C)n1
InChIInChI=1S/C16H17Cl2N3O3S/c1-9(2)21(7-14-20-13(8-25-14)15(22)24-3)16(23)19-10-4-5-11(17)12(18)6-10/h4-6,8-9H,7H2,1-3H3,(H,19,23)
InChIKeyMZTQGNOGNOXEGK-UHFFFAOYSA-N
XLogP4.68
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 1196095
2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 1199441
2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 1199478
methyl 2-[[cyclohexyl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 1196407
2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[5-(diethylamino)pentan-2-yl]-1,3-thiazole-4-carboxamide
CID 3523132
2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 3997115
ethyl 2-[[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate
CID 1198299
2-[[(4-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N,N-diethyl-1,3-thiazole-4-carboxamide
CID 1199390
N-[(2S)-butan-2-yl]-2-[[(4-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
CID 1199385
methyl 2-[[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4995261
2-[[(4-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide
CID 1199747
ethyl 2-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate
CID 1198286

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate (CID 1196474) is methyl 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(CN(C(=O)Nc2ccc(Cl)c(Cl)c2)C(C)C)n1.
What is the InChIKey of methyl 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is MZTQGNOGNOXEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N3O3S/c1-9(2)21(7-14-20-13(8-25-14)15(22)24-3)16(23)19-10-4-5-11(17)12(18)6-10/h4-6,8-9H,7H2,1-3H3,(H,19,23).
What are the key properties of methyl 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate?
methyl 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 402.30 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 1196474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).