4-benzyl-N-[4-(methylaminomethyl)-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]benzamide

C28H27N3O2S — CID 160801967

IUPAC4-benzyl-N-[4-(methylaminomethyl)-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]benzamide
SMILESCNCc1nc(NC(=O)c2ccc(Cc3ccccc3)cc2)sc1C(=O)CCc1ccccc1
InChIInChI=1S/C28H27N3O2S/c1-29-19-24-26(25(32)17-14-20-8-4-2-5-9-20)34-28(30-24)31-27(33)23-15-12-22(13-16-23)18-21-10-6-3-7-11-21/h2-13,15-16,29H,14,17-19H2,1H3,(H,30,31,33)
InChIKeySDEOGPWSOBGWCY-UHFFFAOYSA-N
MW469.61 g/mol
LogP5.52
Rot. Bonds10

About 4-benzyl-N-[4-(methylaminomethyl)-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]benzamide

4-benzyl-N-[4-(methylaminomethyl)-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 160801967) has the molecular formula C28H27N3O2S and a molecular weight of 469.61 g/mol. Its IUPAC name is 4-benzyl-N-[4-(methylaminomethyl)-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-benzyl-N-[4-(methylaminomethyl)-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]benzamide
PubChem CID160801967
Molecular FormulaC28H27N3O2S
Molecular Weight469.61 g/mol
Exact Mass469.18
IUPAC Name4-benzyl-N-[4-(methylaminomethyl)-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]benzamide
SMILESCNCc1nc(NC(=O)c2ccc(Cc3ccccc3)cc2)sc1C(=O)CCc1ccccc1
InChIInChI=1S/C28H27N3O2S/c1-29-19-24-26(25(32)17-14-20-8-4-2-5-9-20)34-28(30-24)31-27(33)23-15-12-22(13-16-23)18-21-10-6-3-7-11-21/h2-13,15-16,29H,14,17-19H2,1H3,(H,30,31,33)
InChIKeySDEOGPWSOBGWCY-UHFFFAOYSA-N
XLogP5.52
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.61
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-benzyl-4-methyl-1,3-thiazol-2-yl)-4-methylbenzamide
CID 43837130
N-benzyl-4-methyl-2-[(4-methylbenzoyl)amino]-1,3-thiazole-5-carboxamide
CID 1468263
N-(5-benzyl-4-methyl-1,3-thiazol-2-yl)-4-chlorobenzamide
CID 43836531
N-acenaphthyleno[1,2-d][1,3]thiazol-8-yl-4-benzylbenzamide
CID 4105342
N-benzyl-2-[(4-chlorobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxamide
CID 59369678
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-(methoxymethyl)benzamide
CID 18189580
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-[(2-phenylacetyl)amino]benzamide
CID 17119566
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-fluorobenzamide
CID 741030
N-(5-benzoyl-4-methyl-1,3-thiazol-2-yl)benzamide
CID 7315330
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-cyclohexylbenzamide
CID 68739431
N-(5-benzyl-4-tert-butyl-1,3-thiazol-2-yl)-4-chlorobenzamide;hydrobromide
CID 141313772
4-benzyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
CID 4646220

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[4-(methylaminomethyl)-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-benzyl-N-[4-(methylaminomethyl)-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]benzamide (CID 160801967) is 4-benzyl-N-[4-(methylaminomethyl)-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-benzyl-N-[4-(methylaminomethyl)-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-benzyl-N-[4-(methylaminomethyl)-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]benzamide is CNCc1nc(NC(=O)c2ccc(Cc3ccccc3)cc2)sc1C(=O)CCc1ccccc1.
What is the InChIKey of 4-benzyl-N-[4-(methylaminomethyl)-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is SDEOGPWSOBGWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O2S/c1-29-19-24-26(25(32)17-14-20-8-4-2-5-9-20)34-28(30-24)31-27(33)23-15-12-22(13-16-23)18-21-10-6-3-7-11-21/h2-13,15-16,29H,14,17-19H2,1H3,(H,30,31,33).
What are the key properties of 4-benzyl-N-[4-(methylaminomethyl)-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]benzamide?
4-benzyl-N-[4-(methylaminomethyl)-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 469.61 g/mol, XLogP of 5.52, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[4-(methylaminomethyl)-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 160801967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).