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

C22H21Cl2N3O3S — CID 46944180

IUPACN-[(3,4-dichlorophenyl)methyl]-3-[[4-(dimethylcarbamoyl)phenyl]methyl]-4-methyl-2-oxo-1,3-thiazole-5-carboxamide
SMILESCc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)sc(=O)n1Cc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C22H21Cl2N3O3S/c1-13-19(20(28)25-11-15-6-9-17(23)18(24)10-15)31-22(30)27(13)12-14-4-7-16(8-5-14)21(29)26(2)3/h4-10H,11-12H2,1-3H3,(H,25,28)
InChIKeyRDXOEBLRTPPNHS-UHFFFAOYSA-N
MW478.40 g/mol
LogP4.21
Rot. Bonds6

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

N-[(3,4-dichlorophenyl)methyl]-3-[[4-(dimethylcarbamoyl)phenyl]methyl]-4-methyl-2-oxo-1,3-thiazole-5-carboxamide (PubChem CID 46944180) has the molecular formula C22H21Cl2N3O3S and a molecular weight of 478.40 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-3-[[4-(dimethylcarbamoyl)phenyl]methyl]-4-methyl-2-oxo-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-3-[[4-(dimethylcarbamoyl)phenyl]methyl]-4-methyl-2-oxo-1,3-thiazole-5-carboxamide
PubChem CID46944180
Molecular FormulaC22H21Cl2N3O3S
Molecular Weight478.40 g/mol
Exact Mass477.07
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-3-[[4-(dimethylcarbamoyl)phenyl]methyl]-4-methyl-2-oxo-1,3-thiazole-5-carboxamide
SMILESCc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)sc(=O)n1Cc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C22H21Cl2N3O3S/c1-13-19(20(28)25-11-15-6-9-17(23)18(24)10-15)31-22(30)27(13)12-14-4-7-16(8-5-14)21(29)26(2)3/h4-10H,11-12H2,1-3H3,(H,25,28)
InChIKeyRDXOEBLRTPPNHS-UHFFFAOYSA-N
XLogP4.21
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.40
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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N-[1-(Biphenyl-4-yl)ethyl]-3,4-dichlorobenzamide
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CID 44360910
3,4-Dichloro-N-{[methyl-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-carbamoyl]-methyl}-benzamide
CID 44389984
3-chloro-N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]benzamide
CID 44529305
3,4-dichloro-N-[[4-(hydroxycarbamoyl)phenyl]methyl]benzamide
CID 155519254
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]benzamide
CID 2729501
N-{1-[1-(3,4-Dichloro-benzyl)-piperidin-4-ylmethyl]-2-methyl-propyl}-4-methyl-benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-[[4-(dimethylcarbamoyl)phenyl]methyl]-4-methyl-2-oxo-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-[[4-(dimethylcarbamoyl)phenyl]methyl]-4-methyl-2-oxo-1,3-thiazole-5-carboxamide (CID 46944180) is N-[(3,4-dichlorophenyl)methyl]-3-[[4-(dimethylcarbamoyl)phenyl]methyl]-4-methyl-2-oxo-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-3-[[4-(dimethylcarbamoyl)phenyl]methyl]-4-methyl-2-oxo-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-3-[[4-(dimethylcarbamoyl)phenyl]methyl]-4-methyl-2-oxo-1,3-thiazole-5-carboxamide is Cc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)sc(=O)n1Cc1ccc(C(=O)N(C)C)cc1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-3-[[4-(dimethylcarbamoyl)phenyl]methyl]-4-methyl-2-oxo-1,3-thiazole-5-carboxamide?
The InChIKey is RDXOEBLRTPPNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O3S/c1-13-19(20(28)25-11-15-6-9-17(23)18(24)10-15)31-22(30)27(13)12-14-4-7-16(8-5-14)21(29)26(2)3/h4-10H,11-12H2,1-3H3,(H,25,28).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-3-[[4-(dimethylcarbamoyl)phenyl]methyl]-4-methyl-2-oxo-1,3-thiazole-5-carboxamide?
N-[(3,4-dichlorophenyl)methyl]-3-[[4-(dimethylcarbamoyl)phenyl]methyl]-4-methyl-2-oxo-1,3-thiazole-5-carboxamide has a molecular weight of 478.40 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-3-[[4-(dimethylcarbamoyl)phenyl]methyl]-4-methyl-2-oxo-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 46944180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).