methyl 3-[[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate

C24H21ClFN3O4S — CID 3338809

IUPACmethyl 3-[[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2csc(C3CCN(C(=O)c4c(F)cccc4Cl)CC3)n2)c1
InChIInChI=1S/C24H21ClFN3O4S/c1-33-24(32)15-4-2-5-16(12-15)27-21(30)19-13-34-22(28-19)14-8-10-29(11-9-14)23(31)20-17(25)6-3-7-18(20)26/h2-7,12-14H,8-11H2,1H3,(H,27,30)
InChIKeyJSQYTEVSKUHIHD-UHFFFAOYSA-N
MW501.97 g/mol
LogP4.99
Rot. Bonds5

About methyl 3-[[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate

methyl 3-[[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate (PubChem CID 3338809) has the molecular formula C24H21ClFN3O4S and a molecular weight of 501.97 g/mol. Its IUPAC name is methyl 3-[[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate
PubChem CID3338809
Molecular FormulaC24H21ClFN3O4S
Molecular Weight501.97 g/mol
Exact Mass501.09
IUPAC Namemethyl 3-[[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2csc(C3CCN(C(=O)c4c(F)cccc4Cl)CC3)n2)c1
InChIInChI=1S/C24H21ClFN3O4S/c1-33-24(32)15-4-2-5-16(12-15)27-21(30)19-13-34-22(28-19)14-8-10-29(11-9-14)23(31)20-17(25)6-3-7-18(20)26/h2-7,12-14H,8-11H2,1H3,(H,27,30)
InChIKeyJSQYTEVSKUHIHD-UHFFFAOYSA-N
XLogP4.99
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.97
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-(2-methylquinolin-6-yl)-1,3-thiazole-4-carboxamide
CID 3491627
methyl 3-[[2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate
CID 3839268
N'-[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]-2,4-dimethyl-1,3-thiazole-5-carbohydrazide
CID 3825262
[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperidin-1-yl]methanone
CID 3781453
methyl 3-[[2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate
CID 3557172
N'-(benzenesulfonyl)-2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbohydrazide
CID 5174273
propan-2-yl 1-[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate
CID 3864918
2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N'-(2-oxopiperidine-3-carbonyl)-1,3-thiazole-4-carbohydrazide
CID 3781424
2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 3341493
2-[1-(4-propan-2-yloxybenzoyl)piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide
CID 3689654
2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methyl-1,3-thiazole-4-carboxamide
CID 3853997
2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(3,4-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 3682252

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate (CID 3338809) is methyl 3-[[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2csc(C3CCN(C(=O)c4c(F)cccc4Cl)CC3)n2)c1.
What is the InChIKey of methyl 3-[[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate?
The InChIKey is JSQYTEVSKUHIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN3O4S/c1-33-24(32)15-4-2-5-16(12-15)27-21(30)19-13-34-22(28-19)14-8-10-29(11-9-14)23(31)20-17(25)6-3-7-18(20)26/h2-7,12-14H,8-11H2,1H3,(H,27,30).
What are the key properties of methyl 3-[[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate?
methyl 3-[[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate has a molecular weight of 501.97 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 3338809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).