N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide

C20H16Cl2FN3O3S — CID 46106176

IUPACN-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCCNC(=O)c1csc(COc2ccccc2F)n1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H16Cl2FN3O3S/c21-13-6-5-12(9-14(13)22)19(27)24-7-8-25-20(28)16-11-30-18(26-16)10-29-17-4-2-1-3-15(17)23/h1-6,9,11H,7-8,10H2,(H,24,27)(H,25,28)
InChIKeyXRUAZKFCNMNJKP-UHFFFAOYSA-N
MW468.34 g/mol
LogP4.33
Rot. Bonds8

About N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide

N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 46106176) has the molecular formula C20H16Cl2FN3O3S and a molecular weight of 468.34 g/mol. Its IUPAC name is N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
PubChem CID46106176
Molecular FormulaC20H16Cl2FN3O3S
Molecular Weight468.34 g/mol
Exact Mass467.03
IUPAC NameN-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCCNC(=O)c1csc(COc2ccccc2F)n1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H16Cl2FN3O3S/c21-13-6-5-12(9-14(13)22)19(27)24-7-8-25-20(28)16-11-30-18(26-16)10-29-17-4-2-1-3-15(17)23/h1-6,9,11H,7-8,10H2,(H,24,27)(H,25,28)
InChIKeyXRUAZKFCNMNJKP-UHFFFAOYSA-N
XLogP4.33
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.34
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(3,4-dichlorobenzoyl)amino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46106236
2-[(2-fluorophenoxy)methyl]-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1,3-thiazole-4-carboxamide
CID 46106194
N-cyclopropyl-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 24713029
N-[2-[(2-fluorobenzoyl)amino]ethyl]-2-[(2-methoxyphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46106073
N-[4-[(3-bromobenzoyl)amino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46106244
N-butan-2-yl-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 24712817
2-[(2,4-difluorophenoxy)methyl]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide
CID 24712990
N-[2-[(4-fluorobenzoyl)amino]ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46105822
N-[2-[(3-fluorobenzoyl)amino]ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46105843
[4-[2-(2-chlorophenoxy)ethylcarbamoyl]-1,3-thiazol-2-yl]methyl benzoate
CID 44764331
N-[(1R,2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93015004
N-[2-[(2,4-dichlorophenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46106445

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide (CID 46106176) is N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide is O=C(NCCNC(=O)c1csc(COc2ccccc2F)n1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is XRUAZKFCNMNJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2FN3O3S/c21-13-6-5-12(9-14(13)22)19(27)24-7-8-25-20(28)16-11-30-18(26-16)10-29-17-4-2-1-3-15(17)23/h1-6,9,11H,7-8,10H2,(H,24,27)(H,25,28).
What are the key properties of N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide?
N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 468.34 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46106176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).