2-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide

C22H20ClN3O4S — CID 108797032

IUPAC2-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(Cl)cc1C(=O)CCC(=O)Nc1nc(C)c(C(=O)Nc2ccccc2)s1
InChIInChI=1S/C22H20ClN3O4S/c1-13-20(21(29)25-15-6-4-3-5-7-15)31-22(24-13)26-19(28)11-9-17(27)16-12-14(23)8-10-18(16)30-2/h3-8,10,12H,9,11H2,1-2H3,(H,25,29)(H,24,26,28)
InChIKeyOZTRLDBINRCBEQ-UHFFFAOYSA-N
MW457.94 g/mol
LogP4.97
Rot. Bonds8

About 2-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide

2-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide (PubChem CID 108797032) has the molecular formula C22H20ClN3O4S and a molecular weight of 457.94 g/mol. Its IUPAC name is 2-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
PubChem CID108797032
Molecular FormulaC22H20ClN3O4S
Molecular Weight457.94 g/mol
Exact Mass457.09
IUPAC Name2-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(Cl)cc1C(=O)CCC(=O)Nc1nc(C)c(C(=O)Nc2ccccc2)s1
InChIInChI=1S/C22H20ClN3O4S/c1-13-20(21(29)25-15-6-4-3-5-7-15)31-22(24-13)26-19(28)11-9-17(27)16-12-14(23)8-10-18(16)30-2/h3-8,10,12H,9,11H2,1-2H3,(H,25,29)(H,24,26,28)
InChIKeyOZTRLDBINRCBEQ-UHFFFAOYSA-N
XLogP4.97
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
CID 108796734
benzyl 2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 108796083
4-(5-chloro-2-methoxyphenyl)-N-naphthalen-2-yl-4-oxobutanamide
CID 108797024
2-[3-(dimethylamino)propanoylamino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
CID 110442436
ethyl 2-[(5-chloro-2-methoxybenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1366564
N-(4-chlorophenyl)-4-methyl-2-(phenylcarbamoylamino)-1,3-thiazole-5-carboxamide
CID 16897056
N-(5-chloro-2-methoxyphenyl)-2-[(3-chlorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 16897513
4-(5-chloro-2-methoxyphenyl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-oxobutanamide
CID 108727349
N-(3-bromophenyl)-4-(5-chloro-2-methoxyphenyl)-4-oxobutanamide
CID 108797043
4-(5-chloro-2-methoxyphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-oxobutanamide
CID 108747754
4-(5-chloro-2-methoxyphenyl)-N-(2-fluorophenyl)-4-oxobutanamide
CID 108808249
2-[(4-chlorophenyl)carbamoylamino]-N-(2-methoxy-5-methylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 16897658

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide (CID 108797032) is 2-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide is COc1ccc(Cl)cc1C(=O)CCC(=O)Nc1nc(C)c(C(=O)Nc2ccccc2)s1.
What is the InChIKey of 2-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide?
The InChIKey is OZTRLDBINRCBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O4S/c1-13-20(21(29)25-15-6-4-3-5-7-15)31-22(24-13)26-19(28)11-9-17(27)16-12-14(23)8-10-18(16)30-2/h3-8,10,12H,9,11H2,1-2H3,(H,25,29)(H,24,26,28).
What are the key properties of 2-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide?
2-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide has a molecular weight of 457.94 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 108797032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).