N-[(3-chlorophenyl)methyl]-3-[[4-(dimethylcarbamoyl)phenyl]methyl]-4-methyl-2-oxo-1,3-thiazole-5-carboxamide

C22H22ClN3O3S — CID 46942578

IUPACN-[(3-chlorophenyl)methyl]-3-[[4-(dimethylcarbamoyl)phenyl]methyl]-4-methyl-2-oxo-1,3-thiazole-5-carboxamide
SMILESCc1c(C(=O)NCc2cccc(Cl)c2)sc(=O)n1Cc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C22H22ClN3O3S/c1-14-19(20(27)24-12-16-5-4-6-18(23)11-16)30-22(29)26(14)13-15-7-9-17(10-8-15)21(28)25(2)3/h4-11H,12-13H2,1-3H3,(H,24,27)
InChIKeyOJLMVFKWQKCRRC-UHFFFAOYSA-N
MW443.96 g/mol
LogP3.55
Rot. Bonds6

About N-[(3-chlorophenyl)methyl]-3-[[4-(dimethylcarbamoyl)phenyl]methyl]-4-methyl-2-oxo-1,3-thiazole-5-carboxamide

N-[(3-chlorophenyl)methyl]-3-[[4-(dimethylcarbamoyl)phenyl]methyl]-4-methyl-2-oxo-1,3-thiazole-5-carboxamide (PubChem CID 46942578) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-3-[[4-(dimethylcarbamoyl)phenyl]methyl]-4-methyl-2-oxo-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-3-[[4-(dimethylcarbamoyl)phenyl]methyl]-4-methyl-2-oxo-1,3-thiazole-5-carboxamide
PubChem CID46942578
Molecular FormulaC22H22ClN3O3S
Molecular Weight443.96 g/mol
Exact Mass443.11
IUPAC NameN-[(3-chlorophenyl)methyl]-3-[[4-(dimethylcarbamoyl)phenyl]methyl]-4-methyl-2-oxo-1,3-thiazole-5-carboxamide
SMILESCc1c(C(=O)NCc2cccc(Cl)c2)sc(=O)n1Cc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C22H22ClN3O3S/c1-14-19(20(27)24-12-16-5-4-6-18(23)11-16)30-22(29)26(14)13-15-7-9-17(10-8-15)21(28)25(2)3/h4-11H,12-13H2,1-3H3,(H,24,27)
InChIKeyOJLMVFKWQKCRRC-UHFFFAOYSA-N
XLogP3.55
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-3-[[4-(dimethylcarbamoyl)phenyl]methyl]-4-methyl-2-oxo-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-3-[[4-(dimethylcarbamoyl)phenyl]methyl]-4-methyl-2-oxo-1,3-thiazole-5-carboxamide (CID 46942578) is N-[(3-chlorophenyl)methyl]-3-[[4-(dimethylcarbamoyl)phenyl]methyl]-4-methyl-2-oxo-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-3-[[4-(dimethylcarbamoyl)phenyl]methyl]-4-methyl-2-oxo-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-3-[[4-(dimethylcarbamoyl)phenyl]methyl]-4-methyl-2-oxo-1,3-thiazole-5-carboxamide is Cc1c(C(=O)NCc2cccc(Cl)c2)sc(=O)n1Cc1ccc(C(=O)N(C)C)cc1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-3-[[4-(dimethylcarbamoyl)phenyl]methyl]-4-methyl-2-oxo-1,3-thiazole-5-carboxamide?
The InChIKey is OJLMVFKWQKCRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c1-14-19(20(27)24-12-16-5-4-6-18(23)11-16)30-22(29)26(14)13-15-7-9-17(10-8-15)21(28)25(2)3/h4-11H,12-13H2,1-3H3,(H,24,27).
What are the key properties of N-[(3-chlorophenyl)methyl]-3-[[4-(dimethylcarbamoyl)phenyl]methyl]-4-methyl-2-oxo-1,3-thiazole-5-carboxamide?
N-[(3-chlorophenyl)methyl]-3-[[4-(dimethylcarbamoyl)phenyl]methyl]-4-methyl-2-oxo-1,3-thiazole-5-carboxamide has a molecular weight of 443.96 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-3-[[4-(dimethylcarbamoyl)phenyl]methyl]-4-methyl-2-oxo-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 46942578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).