4-methyl-2-[2-[2-[4-(4-methylphenyl)phenoxy]ethylamino]-2-oxoethyl]-1,3-thiazole-5-carboxylate

C22H21N2O4S- — CID 9155282

IUPAC4-methyl-2-[2-[2-[4-(4-methylphenyl)phenoxy]ethylamino]-2-oxoethyl]-1,3-thiazole-5-carboxylate
SMILESCc1ccc(-c2ccc(OCCNC(=O)Cc3nc(C)c(C(=O)[O-])s3)cc2)cc1
InChIInChI=1S/C22H22N2O4S/c1-14-3-5-16(6-4-14)17-7-9-18(10-8-17)28-12-11-23-19(25)13-20-24-15(2)21(29-20)22(26)27/h3-10H,11-13H2,1-2H3,(H,23,25)(H,26,27)/p-1
InChIKeyXPNWCBNIPNMRNT-UHFFFAOYSA-M
MW409.49 g/mol
LogP2.53
Rot. Bonds8

About 4-methyl-2-[2-[2-[4-(4-methylphenyl)phenoxy]ethylamino]-2-oxoethyl]-1,3-thiazole-5-carboxylate

4-methyl-2-[2-[2-[4-(4-methylphenyl)phenoxy]ethylamino]-2-oxoethyl]-1,3-thiazole-5-carboxylate (PubChem CID 9155282) has the molecular formula C22H21N2O4S- and a molecular weight of 409.49 g/mol. Its IUPAC name is 4-methyl-2-[2-[2-[4-(4-methylphenyl)phenoxy]ethylamino]-2-oxoethyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name4-methyl-2-[2-[2-[4-(4-methylphenyl)phenoxy]ethylamino]-2-oxoethyl]-1,3-thiazole-5-carboxylate
PubChem CID9155282
Molecular FormulaC22H21N2O4S-
Molecular Weight409.49 g/mol
Exact Mass409.12
IUPAC Name4-methyl-2-[2-[2-[4-(4-methylphenyl)phenoxy]ethylamino]-2-oxoethyl]-1,3-thiazole-5-carboxylate
SMILESCc1ccc(-c2ccc(OCCNC(=O)Cc3nc(C)c(C(=O)[O-])s3)cc2)cc1
InChIInChI=1S/C22H22N2O4S/c1-14-3-5-16(6-4-14)17-7-9-18(10-8-17)28-12-11-23-19(25)13-20-24-15(2)21(29-20)22(26)27/h3-10H,11-13H2,1-2H3,(H,23,25)(H,26,27)/p-1
InChIKeyXPNWCBNIPNMRNT-UHFFFAOYSA-M
XLogP2.53
TPSA91.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-[2-[2-[4-(4-methylphenyl)phenoxy]ethylamino]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid
CID 9155283
4-methyl-2-[2-oxo-2-[2-(2,3,6-trimethylphenoxy)ethylamino]ethyl]-1,3-thiazole-5-carboxylate
CID 9155148
2-[2-[2-(3,4-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9155066
2-[2-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]-1,3-thiazol-4-yl]acetate
CID 9155391
2-(4-methoxyphenyl)-4-methyl-N-[2-(4-methylphenoxy)ethyl]-1,3-thiazole-5-carboxamide
CID 9456699
N-[2-(4-methylphenoxy)ethyl]-2-(4-methylphenyl)acetamide
CID 40724453
4-methyl-2-[2-oxo-2-[(3-propoxyphenyl)methylamino]ethyl]-1,3-thiazole-5-carboxylate
CID 9147935
2-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9155036
N-[2-(4-methoxyphenoxy)ethyl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 24516189
2-[2-[(2-butoxynaphthalen-1-yl)methylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 9148006
N-[2-(4-methoxyphenoxy)ethyl]-4-methyl-2-(2-pyridin-2-ylethyl)-1,3-thiazole-5-carboxamide
CID 110389332
2-[2-[2-(2,5-dichlorophenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9155230

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-[2-[4-(4-methylphenyl)phenoxy]ethylamino]-2-oxoethyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of 4-methyl-2-[2-[2-[4-(4-methylphenyl)phenoxy]ethylamino]-2-oxoethyl]-1,3-thiazole-5-carboxylate (CID 9155282) is 4-methyl-2-[2-[2-[4-(4-methylphenyl)phenoxy]ethylamino]-2-oxoethyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 4-methyl-2-[2-[2-[4-(4-methylphenyl)phenoxy]ethylamino]-2-oxoethyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for 4-methyl-2-[2-[2-[4-(4-methylphenyl)phenoxy]ethylamino]-2-oxoethyl]-1,3-thiazole-5-carboxylate is Cc1ccc(-c2ccc(OCCNC(=O)Cc3nc(C)c(C(=O)[O-])s3)cc2)cc1.
What is the InChIKey of 4-methyl-2-[2-[2-[4-(4-methylphenyl)phenoxy]ethylamino]-2-oxoethyl]-1,3-thiazole-5-carboxylate?
The InChIKey is XPNWCBNIPNMRNT-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H22N2O4S/c1-14-3-5-16(6-4-14)17-7-9-18(10-8-17)28-12-11-23-19(25)13-20-24-15(2)21(29-20)22(26)27/h3-10H,11-13H2,1-2H3,(H,23,25)(H,26,27)/p-1.
What are the key properties of 4-methyl-2-[2-[2-[4-(4-methylphenyl)phenoxy]ethylamino]-2-oxoethyl]-1,3-thiazole-5-carboxylate?
4-methyl-2-[2-[2-[4-(4-methylphenyl)phenoxy]ethylamino]-2-oxoethyl]-1,3-thiazole-5-carboxylate has a molecular weight of 409.49 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-[2-[4-(4-methylphenyl)phenoxy]ethylamino]-2-oxoethyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 9155282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).