2-benzyl-4-methyl-N-[4-(propanoylamino)phenyl]-1,3-thiazole-5-carboxamide

C21H21N3O2S — CID 55788388

IUPAC2-benzyl-4-methyl-N-[4-(propanoylamino)phenyl]-1,3-thiazole-5-carboxamide
SMILESCCC(=O)Nc1ccc(NC(=O)c2sc(Cc3ccccc3)nc2C)cc1
InChIInChI=1S/C21H21N3O2S/c1-3-18(25)23-16-9-11-17(12-10-16)24-21(26)20-14(2)22-19(27-20)13-15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyXBAFFZLPDQFMTB-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.64
Rot. Bonds6

About 2-benzyl-4-methyl-N-[4-(propanoylamino)phenyl]-1,3-thiazole-5-carboxamide

2-benzyl-4-methyl-N-[4-(propanoylamino)phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 55788388) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 2-benzyl-4-methyl-N-[4-(propanoylamino)phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-benzyl-4-methyl-N-[4-(propanoylamino)phenyl]-1,3-thiazole-5-carboxamide
PubChem CID55788388
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name2-benzyl-4-methyl-N-[4-(propanoylamino)phenyl]-1,3-thiazole-5-carboxamide
SMILESCCC(=O)Nc1ccc(NC(=O)c2sc(Cc3ccccc3)nc2C)cc1
InChIInChI=1S/C21H21N3O2S/c1-3-18(25)23-16-9-11-17(12-10-16)24-21(26)20-14(2)22-19(27-20)13-15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyXBAFFZLPDQFMTB-UHFFFAOYSA-N
XLogP4.64
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyl-N-[4-(2-methoxyethoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55657916
2-benzyl-4-methyl-N-(3-methylphenyl)-1,3-thiazole-5-carboxamide
CID 39886571
2-benzyl-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 46430563
2-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-1,3-thiazole-5-carboxamide
CID 35534478
2-benzyl-4-methyl-N-propan-2-yl-1,3-thiazole-5-carboxamide
CID 39084112
2-benzyl-N-butan-2-yl-4-methyl-1,3-thiazole-5-carboxamide
CID 45154156
2-[2-(benzylamino)-2-oxoethyl]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
CID 9233075
N-benzhydryl-2-benzyl-4-methyl-1,3-thiazole-5-carboxamide
CID 39084136
2-benzyl-4-methyl-N-[4-(2-morpholin-4-ylethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 55906052
N-[3-(benzenesulfonamido)-4-methylphenyl]-2-benzyl-4-methyl-1,3-thiazole-5-carboxamide
CID 55705974
2-benzyl-N-[(E)-benzylideneamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 39024482
2-[(4-fluorophenyl)methyl]-4-methyl-N-[4-(2-methylpropanoylamino)phenyl]-1,3-thiazole-5-carboxamide
CID 55650082

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-methyl-N-[4-(propanoylamino)phenyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-benzyl-4-methyl-N-[4-(propanoylamino)phenyl]-1,3-thiazole-5-carboxamide (CID 55788388) is 2-benzyl-4-methyl-N-[4-(propanoylamino)phenyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-benzyl-4-methyl-N-[4-(propanoylamino)phenyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-benzyl-4-methyl-N-[4-(propanoylamino)phenyl]-1,3-thiazole-5-carboxamide is CCC(=O)Nc1ccc(NC(=O)c2sc(Cc3ccccc3)nc2C)cc1.
What is the InChIKey of 2-benzyl-4-methyl-N-[4-(propanoylamino)phenyl]-1,3-thiazole-5-carboxamide?
The InChIKey is XBAFFZLPDQFMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-3-18(25)23-16-9-11-17(12-10-16)24-21(26)20-14(2)22-19(27-20)13-15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of 2-benzyl-4-methyl-N-[4-(propanoylamino)phenyl]-1,3-thiazole-5-carboxamide?
2-benzyl-4-methyl-N-[4-(propanoylamino)phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 379.49 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-methyl-N-[4-(propanoylamino)phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 55788388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).