N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide

C23H21N3O3S — CID 78889071

IUPACN-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ncc(Cc3ccc(C#N)cc3)s2)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C23H21N3O3S/c1-13-19-17(27)9-23(2,3)10-18(19)29-20(13)21(28)26-22-25-12-16(30-22)8-14-4-6-15(11-24)7-5-14/h4-7,12H,8-10H2,1-3H3,(H,25,26,28)
InChIKeyNLFDKICNTZYERO-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.91
Rot. Bonds4

About N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide

N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 78889071) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
PubChem CID78889071
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC NameN-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ncc(Cc3ccc(C#N)cc3)s2)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C23H21N3O3S/c1-13-19-17(27)9-23(2,3)10-18(19)29-20(13)21(28)26-22-25-12-16(30-22)8-14-4-6-15(11-24)7-5-14/h4-7,12H,8-10H2,1-3H3,(H,25,26,28)
InChIKeyNLFDKICNTZYERO-UHFFFAOYSA-N
XLogP4.91
TPSA95.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3-methylbenzamide
CID 86920236
N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 155153155
N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3-(methoxymethyl)benzamide
CID 86920266
N-(4-bromophenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 5268645
N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-cyanobenzamide
CID 52648387
N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-4-[ethyl(methyl)amino]benzamide
CID 86850729
N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-6-ethoxypyridine-3-carboxamide
CID 78886727
1-benzyl-N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 78883708
N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-2-(5-methylfuran-2-yl)-1,3-thiazole-4-carboxamide
CID 78869532
3,6,6-trimethyl-N-(4-nitrophenyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 5268643
N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide
CID 56562808
N-(5-benzyl-1,3-thiazol-2-yl)-2-(4-cyanoanilino)acetamide
CID 51111804

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (CID 78889071) is N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2ncc(Cc3ccc(C#N)cc3)s2)oc2c1C(=O)CC(C)(C)C2.
What is the InChIKey of N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is NLFDKICNTZYERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-13-19-17(27)9-23(2,3)10-18(19)29-20(13)21(28)26-22-25-12-16(30-22)8-14-4-6-15(11-24)7-5-14/h4-7,12H,8-10H2,1-3H3,(H,25,26,28).
What are the key properties of N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 419.51 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 78889071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).