benzyl 2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C24H24N2O5S — CID 108796083

IUPACbenzyl 2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOc1ccc(C)cc1C(=O)CCC(=O)Nc1nc(C)c(C(=O)OCc2ccccc2)s1
InChIInChI=1S/C24H24N2O5S/c1-15-9-11-20(30-3)18(13-15)19(27)10-12-21(28)26-24-25-16(2)22(32-24)23(29)31-14-17-7-5-4-6-8-17/h4-9,11,13H,10,12,14H2,1-3H3,(H,25,26,28)
InChIKeyOCRIGOIIDCCOPH-UHFFFAOYSA-N
MW452.53 g/mol
LogP4.73
Rot. Bonds9

About benzyl 2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

benzyl 2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 108796083) has the molecular formula C24H24N2O5S and a molecular weight of 452.53 g/mol. Its IUPAC name is benzyl 2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID108796083
Molecular FormulaC24H24N2O5S
Molecular Weight452.53 g/mol
Exact Mass452.14
IUPAC Namebenzyl 2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOc1ccc(C)cc1C(=O)CCC(=O)Nc1nc(C)c(C(=O)OCc2ccccc2)s1
InChIInChI=1S/C24H24N2O5S/c1-15-9-11-20(30-3)18(13-15)19(27)10-12-21(28)26-24-25-16(2)22(32-24)23(29)31-14-17-7-5-4-6-8-17/h4-9,11,13H,10,12,14H2,1-3H3,(H,25,26,28)
InChIKeyOCRIGOIIDCCOPH-UHFFFAOYSA-N
XLogP4.73
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
CID 108797032
benzyl 4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylate
CID 110442130
4-(2-methoxy-5-methylphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxobutanamide
CID 108796089
ethyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate
CID 2072961
ethyl 4-methyl-2-(phenylmethoxycarbonylamino)-1,3-thiazole-5-carboxylate
CID 53419430
methyl 4-methyl-2-(4-phenylbutanoylamino)-1,3-thiazole-5-carboxylate
CID 17218045
benzyl 4-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]-1,3-thiazole-5-carboxylate
CID 21008271
prop-2-enyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate
CID 110441503
4-(2-methoxy-5-methylphenyl)-4-oxo-N-pyridin-2-ylbutanamide
CID 35035900
4-(2-methoxy-5-methylphenyl)-4-oxo-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)butanamide
CID 108744443
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide
CID 108747733
prop-2-enyl 2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 108796465

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of benzyl 2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 108796083) is benzyl 2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for benzyl 2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for benzyl 2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is COc1ccc(C)cc1C(=O)CCC(=O)Nc1nc(C)c(C(=O)OCc2ccccc2)s1.
What is the InChIKey of benzyl 2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is OCRIGOIIDCCOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5S/c1-15-9-11-20(30-3)18(13-15)19(27)10-12-21(28)26-24-25-16(2)22(32-24)23(29)31-14-17-7-5-4-6-8-17/h4-9,11,13H,10,12,14H2,1-3H3,(H,25,26,28).
What are the key properties of benzyl 2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
benzyl 2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 452.53 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 108796083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).