methyl 2-[[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate

C17H19ClFN3O4S — CID 4995261

IUPACmethyl 2-[[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCOCCCN(Cc1nc(C(=O)OC)cs1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H19ClFN3O4S/c1-25-7-3-6-22(9-15-21-14(10-27-15)16(23)26-2)17(24)20-11-4-5-13(19)12(18)8-11/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,20,24)
InChIKeyWZSCVIWGRFJJMJ-UHFFFAOYSA-N
MW415.87 g/mol
LogP3.79
Rot. Bonds8

About methyl 2-[[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate

methyl 2-[[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 4995261) has the molecular formula C17H19ClFN3O4S and a molecular weight of 415.87 g/mol. Its IUPAC name is methyl 2-[[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID4995261
Molecular FormulaC17H19ClFN3O4S
Molecular Weight415.87 g/mol
Exact Mass415.08
IUPAC Namemethyl 2-[[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCOCCCN(Cc1nc(C(=O)OC)cs1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H19ClFN3O4S/c1-25-7-3-6-22(9-15-21-14(10-27-15)16(23)26-2)17(24)20-11-4-5-13(19)12(18)8-11/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,20,24)
InChIKeyWZSCVIWGRFJJMJ-UHFFFAOYSA-N
XLogP3.79
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.87
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 2-[[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

methyl 2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3920263
2-[[(3,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide
CID 5126664
methyl 2-[[3-ethoxypropyl(phenylcarbamoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3645749
methyl 2-[[3,3-dimethylbutanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4206888
3-(3,4-dichlorophenyl)-1-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-(2-methoxyethyl)urea
CID 3298487
3-(3,4-dichlorophenyl)-1-(2-methoxyethyl)-1-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]urea
CID 42769540
ethyl 2-[[(4-cyanophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42767631
ethyl 2-[[(3,4-difluorophenyl)carbamoyl-propylamino]methyl]-1,3-thiazole-4-carboxylate
CID 4584309
methyl 2-[[cyclohexyl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 1196407
methyl 2-[[(2,6-dimethoxybenzoyl)-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3994386
2-[[(3,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 4263175
methyl 2-[[(3,5-dimethoxyphenyl)carbamoyl-(3-ethoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5210625

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate (CID 4995261) is methyl 2-[[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate is COCCCN(Cc1nc(C(=O)OC)cs1)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of methyl 2-[[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is WZSCVIWGRFJJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3O4S/c1-25-7-3-6-22(9-15-21-14(10-27-15)16(23)26-2)17(24)20-11-4-5-13(19)12(18)8-11/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,20,24).
What are the key properties of methyl 2-[[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate?
methyl 2-[[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 415.87 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 4995261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).