5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-(2-methoxyethyl)-2-methyl-N-(oxolan-2-ylmethyl)pyrrole-3-carboxamide

C24H27Cl2N3O4S — CID 4985939

IUPAC5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-(2-methoxyethyl)-2-methyl-N-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
SMILESCOCCn1c(-c2csc(COc3cc(Cl)cc(Cl)c3)n2)cc(C(=O)NCC2CCCO2)c1C
InChIInChI=1S/C24H27Cl2N3O4S/c1-15-20(24(30)27-12-18-4-3-6-32-18)11-22(29(15)5-7-31-2)21-14-34-23(28-21)13-33-19-9-16(25)8-17(26)10-19/h8-11,14,18H,3-7,12-13H2,1-2H3,(H,27,30)
InChIKeyJKRVWWMPGJMODY-UHFFFAOYSA-N
MW524.47 g/mol
LogP5.36
Rot. Bonds10

About 5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-(2-methoxyethyl)-2-methyl-N-(oxolan-2-ylmethyl)pyrrole-3-carboxamide

5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-(2-methoxyethyl)-2-methyl-N-(oxolan-2-ylmethyl)pyrrole-3-carboxamide (PubChem CID 4985939) has the molecular formula C24H27Cl2N3O4S and a molecular weight of 524.47 g/mol. Its IUPAC name is 5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-(2-methoxyethyl)-2-methyl-N-(oxolan-2-ylmethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-(2-methoxyethyl)-2-methyl-N-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
PubChem CID4985939
Molecular FormulaC24H27Cl2N3O4S
Molecular Weight524.47 g/mol
Exact Mass523.11
IUPAC Name5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-(2-methoxyethyl)-2-methyl-N-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
SMILESCOCCn1c(-c2csc(COc3cc(Cl)cc(Cl)c3)n2)cc(C(=O)NCC2CCCO2)c1C
InChIInChI=1S/C24H27Cl2N3O4S/c1-15-20(24(30)27-12-18-4-3-6-32-18)11-22(29(15)5-7-31-2)21-14-34-23(28-21)13-33-19-9-16(25)8-17(26)10-19/h8-11,14,18H,3-7,12-13H2,1-2H3,(H,27,30)
InChIKeyJKRVWWMPGJMODY-UHFFFAOYSA-N
XLogP5.36
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.47
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-(2-methoxyethyl)-2-methyl-N-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
CID 3482177
1-(cyclohexylmethyl)-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide
CID 3765067
5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-N-(3-methoxypropyl)-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
CID 3288885
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)-N-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
CID 3871100
ethyl 4-[1-[2-(4-methoxyphenyl)ethyl]-5-methyl-4-(oxolan-2-ylmethylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 4995731
5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-(cyclohexylmethyl)-1-(2-methoxyethyl)-2-methylpyrrole-3-carboxamide
CID 3834283
1-butyl-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-N-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
CID 5175191
N-(2-methoxyethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
CID 4989912
N-butan-2-yl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide
CID 3875861
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-N-(oxolan-2-ylmethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 5010950
5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxylic acid
CID 3853725
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-N-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
CID 5003334

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-(2-methoxyethyl)-2-methyl-N-(oxolan-2-ylmethyl)pyrrole-3-carboxamide?
The IUPAC name of 5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-(2-methoxyethyl)-2-methyl-N-(oxolan-2-ylmethyl)pyrrole-3-carboxamide (CID 4985939) is 5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-(2-methoxyethyl)-2-methyl-N-(oxolan-2-ylmethyl)pyrrole-3-carboxamide.
What is the SMILES notation for 5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-(2-methoxyethyl)-2-methyl-N-(oxolan-2-ylmethyl)pyrrole-3-carboxamide?
The canonical SMILES for 5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-(2-methoxyethyl)-2-methyl-N-(oxolan-2-ylmethyl)pyrrole-3-carboxamide is COCCn1c(-c2csc(COc3cc(Cl)cc(Cl)c3)n2)cc(C(=O)NCC2CCCO2)c1C.
What is the InChIKey of 5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-(2-methoxyethyl)-2-methyl-N-(oxolan-2-ylmethyl)pyrrole-3-carboxamide?
The InChIKey is JKRVWWMPGJMODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N3O4S/c1-15-20(24(30)27-12-18-4-3-6-32-18)11-22(29(15)5-7-31-2)21-14-34-23(28-21)13-33-19-9-16(25)8-17(26)10-19/h8-11,14,18H,3-7,12-13H2,1-2H3,(H,27,30).
What are the key properties of 5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-(2-methoxyethyl)-2-methyl-N-(oxolan-2-ylmethyl)pyrrole-3-carboxamide?
5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-(2-methoxyethyl)-2-methyl-N-(oxolan-2-ylmethyl)pyrrole-3-carboxamide has a molecular weight of 524.47 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-(2-methoxyethyl)-2-methyl-N-(oxolan-2-ylmethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 4985939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).