methyl 2-[[2-(3-acetylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetate

C22H21N3O4S — CID 86638374

IUPACmethyl 2-[[2-(3-acetylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetate
SMILESCOC(=O)CN(Cc1ccccn1)C(=O)c1sc(-c2cccc(C(C)=O)c2)nc1C
InChIInChI=1S/C22H21N3O4S/c1-14-20(30-21(24-14)17-8-6-7-16(11-17)15(2)26)22(28)25(13-19(27)29-3)12-18-9-4-5-10-23-18/h4-11H,12-13H2,1-3H3
InChIKeyMZJJQVQZJWFQEH-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.53
Rot. Bonds7

About methyl 2-[[2-(3-acetylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetate

methyl 2-[[2-(3-acetylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetate (PubChem CID 86638374) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is methyl 2-[[2-(3-acetylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-acetylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetate
PubChem CID86638374
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Namemethyl 2-[[2-(3-acetylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetate
SMILESCOC(=O)CN(Cc1ccccn1)C(=O)c1sc(-c2cccc(C(C)=O)c2)nc1C
InChIInChI=1S/C22H21N3O4S/c1-14-20(30-21(24-14)17-8-6-7-16(11-17)15(2)26)22(28)25(13-19(27)29-3)12-18-9-4-5-10-23-18/h4-11H,12-13H2,1-3H3
InChIKeyMZJJQVQZJWFQEH-UHFFFAOYSA-N
XLogP3.53
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-(3-acetylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetate with MolForge

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Related Compounds

2-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)-(pyridin-2-ylmethyl)amino]acetic acid
CID 68715608
4-methyl-2-pyridin-4-yl-N-(pyridin-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 75490366
methyl 2-[(4-chlorophenyl)methyl-(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]acetate
CID 55802629
2-(3-chlorophenyl)-N,N-bis(2-methoxyethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 55439249
[2-(3-acetylanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 9137084
4-methyl-2-pyridin-2-yl-N-(pyridin-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 18107589
2-(dimethylamino)-1-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 143281589
2-(3-acetylphenyl)-4-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,3-thiazole-5-carboxamide
CID 59338603
2-[[2-(3-acetyloxyphenyl)-4-methyl-1,3-oxazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid
CID 24805060
3-[2-[[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]methyl]-4-pyridinyl]benzoic acid
CID 59219225
N-[(2-methoxyphenyl)methyl]-4-methyl-N-(oxolan-2-ylmethyl)-2-pyridin-2-yl-1,3-thiazole-5-carboxamide
CID 55702056
4-methyl-N-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-phenyl-N-pyridin-2-yl-1,3-thiazole-5-carboxamide
CID 71488056

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-acetylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetate?
The IUPAC name of methyl 2-[[2-(3-acetylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetate (CID 86638374) is methyl 2-[[2-(3-acetylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetate.
What is the SMILES notation for methyl 2-[[2-(3-acetylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetate?
The canonical SMILES for methyl 2-[[2-(3-acetylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetate is COC(=O)CN(Cc1ccccn1)C(=O)c1sc(-c2cccc(C(C)=O)c2)nc1C.
What is the InChIKey of methyl 2-[[2-(3-acetylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetate?
The InChIKey is MZJJQVQZJWFQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-14-20(30-21(24-14)17-8-6-7-16(11-17)15(2)26)22(28)25(13-19(27)29-3)12-18-9-4-5-10-23-18/h4-11H,12-13H2,1-3H3.
What are the key properties of methyl 2-[[2-(3-acetylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetate?
methyl 2-[[2-(3-acetylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetate has a molecular weight of 423.49 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-acetylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetate is sourced from PubChem (CID 86638374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).