N-[[(4R)-3-[2-(3-methylphenyl)benzoyl]-1,3-thiazolidin-4-yl]methyl]-1-benzofuran-4-carboxamide

C27H24N2O3S — CID 25071235

IUPACN-[[(4R)-3-[2-(3-methylphenyl)benzoyl]-1,3-thiazolidin-4-yl]methyl]-1-benzofuran-4-carboxamide
SMILESCc1cccc(-c2ccccc2C(=O)N2CSC[C@H]2CNC(=O)c2cccc3occc23)c1
InChIInChI=1S/C27H24N2O3S/c1-18-6-4-7-19(14-18)21-8-2-3-9-24(21)27(31)29-17-33-16-20(29)15-28-26(30)23-10-5-11-25-22(23)12-13-32-25/h2-14,20H,15-17H2,1H3,(H,28,30)/t20-/m1/s1
InChIKeyDAYCZBJGPCQCCS-HXUWFJFHSA-N
MW456.57 g/mol
LogP5.35
Rot. Bonds5

About N-[[(4R)-3-[2-(3-methylphenyl)benzoyl]-1,3-thiazolidin-4-yl]methyl]-1-benzofuran-4-carboxamide

N-[[(4R)-3-[2-(3-methylphenyl)benzoyl]-1,3-thiazolidin-4-yl]methyl]-1-benzofuran-4-carboxamide (PubChem CID 25071235) has the molecular formula C27H24N2O3S and a molecular weight of 456.57 g/mol. Its IUPAC name is N-[[(4R)-3-[2-(3-methylphenyl)benzoyl]-1,3-thiazolidin-4-yl]methyl]-1-benzofuran-4-carboxamide.

Molecular Properties

Compound NameN-[[(4R)-3-[2-(3-methylphenyl)benzoyl]-1,3-thiazolidin-4-yl]methyl]-1-benzofuran-4-carboxamide
PubChem CID25071235
Molecular FormulaC27H24N2O3S
Molecular Weight456.57 g/mol
Exact Mass456.15
IUPAC NameN-[[(4R)-3-[2-(3-methylphenyl)benzoyl]-1,3-thiazolidin-4-yl]methyl]-1-benzofuran-4-carboxamide
SMILESCc1cccc(-c2ccccc2C(=O)N2CSC[C@H]2CNC(=O)c2cccc3occc23)c1
InChIInChI=1S/C27H24N2O3S/c1-18-6-4-7-19(14-18)21-8-2-3-9-24(21)27(31)29-17-33-16-20(29)15-28-26(30)23-10-5-11-25-22(23)12-13-32-25/h2-14,20H,15-17H2,1H3,(H,28,30)/t20-/m1/s1
InChIKeyDAYCZBJGPCQCCS-HXUWFJFHSA-N
XLogP5.35
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.57
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-[2-(3-fluorophenyl)benzoyl]azetidin-2-yl]methyl]-1-benzofuran-4-carboxamide
CID 67018299
6-bromo-N-[[(4R)-3-(2-phenylbenzoyl)-1,3-thiazolidin-4-yl]methyl]pyridine-2-carboxamide
CID 91431384
N-[[(4R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine-5-carboxamide
CID 91485936
N-[[(2R)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]azetidin-2-yl]methyl]-1-benzofuran-4-carboxamide
CID 67018139
N-[[(2S)-azetidin-2-yl]methyl]-1-benzofuran-4-carboxamide
CID 67018181
6-methyl-N-[[(4R)-3-[2-methyl-5-(3-methylphenyl)-1,3-oxazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 25072166
N-(azetidin-2-ylmethyl)-1-benzofuran-4-carboxamide;hydrochloride
CID 67018178
N-[[2-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]methyl]-1-benzofuran-4-carboxamide
CID 123231274
7-fluoro-N-[[(1S,3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-benzofuran-4-carboxamide
CID 67081256
[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(3-methylphenyl)phenyl]methanone
CID 86286591
N-[[1-(6-phenylcyclohexa-1,5-dien-1-yl)sulfonylpiperidin-2-yl]methyl]-1-benzofuran-4-carboxamide
CID 145079149
N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-2-methyl-6-(trifluoromethyl)-1-benzofuran-4-carboxamide
CID 25073409

Frequently Asked Questions

What is the IUPAC name of N-[[(4R)-3-[2-(3-methylphenyl)benzoyl]-1,3-thiazolidin-4-yl]methyl]-1-benzofuran-4-carboxamide?
The IUPAC name of N-[[(4R)-3-[2-(3-methylphenyl)benzoyl]-1,3-thiazolidin-4-yl]methyl]-1-benzofuran-4-carboxamide (CID 25071235) is N-[[(4R)-3-[2-(3-methylphenyl)benzoyl]-1,3-thiazolidin-4-yl]methyl]-1-benzofuran-4-carboxamide.
What is the SMILES notation for N-[[(4R)-3-[2-(3-methylphenyl)benzoyl]-1,3-thiazolidin-4-yl]methyl]-1-benzofuran-4-carboxamide?
The canonical SMILES for N-[[(4R)-3-[2-(3-methylphenyl)benzoyl]-1,3-thiazolidin-4-yl]methyl]-1-benzofuran-4-carboxamide is Cc1cccc(-c2ccccc2C(=O)N2CSC[C@H]2CNC(=O)c2cccc3occc23)c1.
What is the InChIKey of N-[[(4R)-3-[2-(3-methylphenyl)benzoyl]-1,3-thiazolidin-4-yl]methyl]-1-benzofuran-4-carboxamide?
The InChIKey is DAYCZBJGPCQCCS-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H24N2O3S/c1-18-6-4-7-19(14-18)21-8-2-3-9-24(21)27(31)29-17-33-16-20(29)15-28-26(30)23-10-5-11-25-22(23)12-13-32-25/h2-14,20H,15-17H2,1H3,(H,28,30)/t20-/m1/s1.
What are the key properties of N-[[(4R)-3-[2-(3-methylphenyl)benzoyl]-1,3-thiazolidin-4-yl]methyl]-1-benzofuran-4-carboxamide?
N-[[(4R)-3-[2-(3-methylphenyl)benzoyl]-1,3-thiazolidin-4-yl]methyl]-1-benzofuran-4-carboxamide has a molecular weight of 456.57 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4R)-3-[2-(3-methylphenyl)benzoyl]-1,3-thiazolidin-4-yl]methyl]-1-benzofuran-4-carboxamide is sourced from PubChem (CID 25071235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).