3-methyl-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]-1-benzofuran-2-carboxamide

C26H20N2O2S — CID 54773936

IUPAC3-methyl-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCc2cccc(-c3nc(-c4ccccc4)cs3)c2)oc2ccccc12
InChIInChI=1S/C26H20N2O2S/c1-17-21-12-5-6-13-23(21)30-24(17)25(29)27-15-18-8-7-11-20(14-18)26-28-22(16-31-26)19-9-3-2-4-10-19/h2-14,16H,15H2,1H3,(H,27,29)
InChIKeyVQDBYVVPRNCWKH-UHFFFAOYSA-N
MW424.53 g/mol
LogP6.46
Rot. Bonds5

About 3-methyl-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]-1-benzofuran-2-carboxamide

3-methyl-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]-1-benzofuran-2-carboxamide (PubChem CID 54773936) has the molecular formula C26H20N2O2S and a molecular weight of 424.53 g/mol. Its IUPAC name is 3-methyl-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]-1-benzofuran-2-carboxamide
PubChem CID54773936
Molecular FormulaC26H20N2O2S
Molecular Weight424.53 g/mol
Exact Mass424.12
IUPAC Name3-methyl-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCc2cccc(-c3nc(-c4ccccc4)cs3)c2)oc2ccccc12
InChIInChI=1S/C26H20N2O2S/c1-17-21-12-5-6-13-23(21)30-24(17)25(29)27-15-18-8-7-11-20(14-18)26-28-22(16-31-26)19-9-3-2-4-10-19/h2-14,16H,15H2,1H3,(H,27,29)
InChIKeyVQDBYVVPRNCWKH-UHFFFAOYSA-N
XLogP6.46
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.53
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-1-benzofuran-2-carboxamide
CID 54773756
N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]naphthalene-1-carboxamide
CID 108761369
N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]furan-2-carboxamide
CID 54774064
5-bromo-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]furan-2-carboxamide
CID 108761306
ethyl N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]carbamate
CID 108738545
2-(2-methoxyethoxy)-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]acetamide
CID 108738527
2-(3,5-dimethylphenoxy)-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]acetamide
CID 108738591
2,3,6-trichloro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzamide
CID 108738492
4-oxo-4-phenyl-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]butanamide
CID 108738568
5-methyl-1-phenyl-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyrazole-4-carboxamide
CID 108738561
4-nitro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzamide
CID 54774026
5-oxo-5-phenyl-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pentanamide
CID 108738573

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 3-methyl-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]-1-benzofuran-2-carboxamide (CID 54773936) is 3-methyl-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-methyl-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-methyl-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]-1-benzofuran-2-carboxamide is Cc1c(C(=O)NCc2cccc(-c3nc(-c4ccccc4)cs3)c2)oc2ccccc12.
What is the InChIKey of 3-methyl-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]-1-benzofuran-2-carboxamide?
The InChIKey is VQDBYVVPRNCWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O2S/c1-17-21-12-5-6-13-23(21)30-24(17)25(29)27-15-18-8-7-11-20(14-18)26-28-22(16-31-26)19-9-3-2-4-10-19/h2-14,16H,15H2,1H3,(H,27,29).
What are the key properties of 3-methyl-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]-1-benzofuran-2-carboxamide?
3-methyl-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]-1-benzofuran-2-carboxamide has a molecular weight of 424.53 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 54773936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).