N-[2-[(3-bromobenzoyl)amino]ethyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide

C22H22BrN3O3S — CID 60614790

IUPACN-[2-[(3-bromobenzoyl)amino]ethyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCOc1ccc(-c2nc(C)c(C(=O)NCCNC(=O)c3cccc(Br)c3)s2)cc1
InChIInChI=1S/C22H22BrN3O3S/c1-3-29-18-9-7-15(8-10-18)22-26-14(2)19(30-22)21(28)25-12-11-24-20(27)16-5-4-6-17(23)13-16/h4-10,13H,3,11-12H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyLDHBSJCEUYIBPL-UHFFFAOYSA-N
MW488.41 g/mol
LogP4.44
Rot. Bonds8

About N-[2-[(3-bromobenzoyl)amino]ethyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide

N-[2-[(3-bromobenzoyl)amino]ethyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 60614790) has the molecular formula C22H22BrN3O3S and a molecular weight of 488.41 g/mol. Its IUPAC name is N-[2-[(3-bromobenzoyl)amino]ethyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(3-bromobenzoyl)amino]ethyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID60614790
Molecular FormulaC22H22BrN3O3S
Molecular Weight488.41 g/mol
Exact Mass487.06
IUPAC NameN-[2-[(3-bromobenzoyl)amino]ethyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCOc1ccc(-c2nc(C)c(C(=O)NCCNC(=O)c3cccc(Br)c3)s2)cc1
InChIInChI=1S/C22H22BrN3O3S/c1-3-29-18-9-7-15(8-10-18)22-26-14(2)19(30-22)21(28)25-12-11-24-20(27)16-5-4-6-17(23)13-16/h4-10,13H,3,11-12H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyLDHBSJCEUYIBPL-UHFFFAOYSA-N
XLogP4.44
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 54.44
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-[3-(diethylcarbamoyl)phenyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 46547307
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CID 46481530
N-(2-amino-2-methylpropyl)-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 119625993
N'-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 55616426
2-(4-ethoxyphenyl)-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxamide
CID 68629951
2-(4-methoxyphenyl)-4-methyl-N-[2-(4-methylphenoxy)ethyl]-1,3-thiazole-5-carboxamide
CID 9456699
2-(3-ethoxyphenyl)-4-methyl-N-pentyl-1,3-thiazole-5-carboxamide
CID 143281441
N-[2-(4-methoxyphenoxy)ethyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 26710485
2-(4-ethoxyphenyl)-4-methyl-N-(2-piperazin-1-ylethyl)-1,3-thiazole-5-carboxamide
CID 119445035
3-bromo-N-[2-(4-methoxyphenoxy)ethyl]benzamide
CID 27173443
2-(4-methoxyphenyl)-4-methyl-N-(3-phenoxypropyl)-1,3-thiazole-5-carboxamide
CID 22830449
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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-bromobenzoyl)amino]ethyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-[(3-bromobenzoyl)amino]ethyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide (CID 60614790) is N-[2-[(3-bromobenzoyl)amino]ethyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-[(3-bromobenzoyl)amino]ethyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-[(3-bromobenzoyl)amino]ethyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide is CCOc1ccc(-c2nc(C)c(C(=O)NCCNC(=O)c3cccc(Br)c3)s2)cc1.
What is the InChIKey of N-[2-[(3-bromobenzoyl)amino]ethyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is LDHBSJCEUYIBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O3S/c1-3-29-18-9-7-15(8-10-18)22-26-14(2)19(30-22)21(28)25-12-11-24-20(27)16-5-4-6-17(23)13-16/h4-10,13H,3,11-12H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of N-[2-[(3-bromobenzoyl)amino]ethyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide?
N-[2-[(3-bromobenzoyl)amino]ethyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 488.41 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-bromobenzoyl)amino]ethyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 60614790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).