methyl 2-[[2-[3,5-dimethyl-4-[(4-methylphenyl)methyl]pyrazol-1-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-phenylacetate

C27H28N4O3S — CID 23611683

IUPACmethyl 2-[[2-[3,5-dimethyl-4-[(4-methylphenyl)methyl]pyrazol-1-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-phenylacetate
SMILESCOC(=O)C(NC(=O)c1sc(-n2nc(C)c(Cc3ccc(C)cc3)c2C)nc1C)c1ccccc1
InChIInChI=1S/C27H28N4O3S/c1-16-11-13-20(14-12-16)15-22-17(2)30-31(19(22)4)27-28-18(3)24(35-27)25(32)29-23(26(33)34-5)21-9-7-6-8-10-21/h6-14,23H,15H2,1-5H3,(H,29,32)
InChIKeyJEQDXUYFTFLJRH-UHFFFAOYSA-N
MW488.61 g/mol
LogP4.80
Rot. Bonds7

About methyl 2-[[2-[3,5-dimethyl-4-[(4-methylphenyl)methyl]pyrazol-1-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-phenylacetate

methyl 2-[[2-[3,5-dimethyl-4-[(4-methylphenyl)methyl]pyrazol-1-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-phenylacetate (PubChem CID 23611683) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is methyl 2-[[2-[3,5-dimethyl-4-[(4-methylphenyl)methyl]pyrazol-1-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[[2-[3,5-dimethyl-4-[(4-methylphenyl)methyl]pyrazol-1-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-phenylacetate
PubChem CID23611683
Molecular FormulaC27H28N4O3S
Molecular Weight488.61 g/mol
Exact Mass488.19
IUPAC Namemethyl 2-[[2-[3,5-dimethyl-4-[(4-methylphenyl)methyl]pyrazol-1-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-phenylacetate
SMILESCOC(=O)C(NC(=O)c1sc(-n2nc(C)c(Cc3ccc(C)cc3)c2C)nc1C)c1ccccc1
InChIInChI=1S/C27H28N4O3S/c1-16-11-13-20(14-12-16)15-22-17(2)30-31(19(22)4)27-28-18(3)24(35-27)25(32)29-23(26(33)34-5)21-9-7-6-8-10-21/h6-14,23H,15H2,1-5H3,(H,29,32)
InChIKeyJEQDXUYFTFLJRH-UHFFFAOYSA-N
XLogP4.80
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[3,5-dimethyl-4-[(4-methylphenyl)methyl]pyrazol-1-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-phenylacetate with MolForge

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Related Compounds

2-[3,5-dimethyl-4-[(4-methylphenyl)methyl]pyrazol-1-yl]-N-(2,6-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 23611671
N-(3-acetylphenyl)-2-[3,5-dimethyl-4-[(4-methylphenyl)methyl]pyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 23611669
2-(4-benzyl-3,5-dimethylpyrazol-1-yl)-N-(2,3-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 46263568
2-(4-benzyl-3,5-dimethylpyrazol-1-yl)-N-[4-(dimethylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 46263558
2-[4-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-N-(3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 23611606
methyl 2-[[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-phenylacetate
CID 60609906
[2-[3,5-dimethyl-4-[(4-methylphenyl)methyl]pyrazol-1-yl]-4-methyl-1,3-thiazol-5-yl]-(4-ethylpiperazin-1-yl)methanone
CID 23611650
[2-[4-[(4-methoxyphenyl)methyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
CID 46263582
2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-2-phenylacetic acid
CID 43240578
2-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-phenylacetic acid
CID 74586861
(2R)-2-[[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]amino]-2-phenylacetic acid
CID 29140347
methyl (2S)-2-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]-2-phenylacetate
CID 40567651

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[3,5-dimethyl-4-[(4-methylphenyl)methyl]pyrazol-1-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-phenylacetate?
The IUPAC name of methyl 2-[[2-[3,5-dimethyl-4-[(4-methylphenyl)methyl]pyrazol-1-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-phenylacetate (CID 23611683) is methyl 2-[[2-[3,5-dimethyl-4-[(4-methylphenyl)methyl]pyrazol-1-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-phenylacetate.
What is the SMILES notation for methyl 2-[[2-[3,5-dimethyl-4-[(4-methylphenyl)methyl]pyrazol-1-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-phenylacetate?
The canonical SMILES for methyl 2-[[2-[3,5-dimethyl-4-[(4-methylphenyl)methyl]pyrazol-1-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-phenylacetate is COC(=O)C(NC(=O)c1sc(-n2nc(C)c(Cc3ccc(C)cc3)c2C)nc1C)c1ccccc1.
What is the InChIKey of methyl 2-[[2-[3,5-dimethyl-4-[(4-methylphenyl)methyl]pyrazol-1-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-phenylacetate?
The InChIKey is JEQDXUYFTFLJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-16-11-13-20(14-12-16)15-22-17(2)30-31(19(22)4)27-28-18(3)24(35-27)25(32)29-23(26(33)34-5)21-9-7-6-8-10-21/h6-14,23H,15H2,1-5H3,(H,29,32).
What are the key properties of methyl 2-[[2-[3,5-dimethyl-4-[(4-methylphenyl)methyl]pyrazol-1-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-phenylacetate?
methyl 2-[[2-[3,5-dimethyl-4-[(4-methylphenyl)methyl]pyrazol-1-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-phenylacetate has a molecular weight of 488.61 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[3,5-dimethyl-4-[(4-methylphenyl)methyl]pyrazol-1-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-phenylacetate is sourced from PubChem (CID 23611683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).