N-[5-(dimethylcarbamoyl)-2-methoxyphenyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide

C24H23N3O4S2 — CID 55893332

IUPACN-[5-(dimethylcarbamoyl)-2-methoxyphenyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
SMILESCOc1ccc(C(=O)N(C)C)cc1NC(=O)c1oc2ccccc2c1CSc1nc(C)cs1
InChIInChI=1S/C24H23N3O4S2/c1-14-12-32-24(25-14)33-13-17-16-7-5-6-8-19(16)31-21(17)22(28)26-18-11-15(23(29)27(2)3)9-10-20(18)30-4/h5-12H,13H2,1-4H3,(H,26,28)
InChIKeyAJDFBSWXOATKTE-UHFFFAOYSA-N
MW481.60 g/mol
LogP5.45
Rot. Bonds7

About N-[5-(dimethylcarbamoyl)-2-methoxyphenyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide

N-[5-(dimethylcarbamoyl)-2-methoxyphenyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide (PubChem CID 55893332) has the molecular formula C24H23N3O4S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is N-[5-(dimethylcarbamoyl)-2-methoxyphenyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[5-(dimethylcarbamoyl)-2-methoxyphenyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
PubChem CID55893332
Molecular FormulaC24H23N3O4S2
Molecular Weight481.60 g/mol
Exact Mass481.11
IUPAC NameN-[5-(dimethylcarbamoyl)-2-methoxyphenyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
SMILESCOc1ccc(C(=O)N(C)C)cc1NC(=O)c1oc2ccccc2c1CSc1nc(C)cs1
InChIInChI=1S/C24H23N3O4S2/c1-14-12-32-24(25-14)33-13-17-16-7-5-6-8-19(16)31-21(17)22(28)26-18-11-15(23(29)27(2)3)9-10-20(18)30-4/h5-12H,13H2,1-4H3,(H,26,28)
InChIKeyAJDFBSWXOATKTE-UHFFFAOYSA-N
XLogP5.45
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 46530638
N-methoxy-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 33101071
3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-(2,3,4-trifluorophenyl)-1-benzofuran-2-carboxamide
CID 30272964
N-[[4-(dimethylamino)phenyl]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 18281785
N-(cyclopropylmethyl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 30752511
N-butyl-N-methyl-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 32903669
N-[3-(hydroxymethyl)phenyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 112770851
N-[3-(2-methylpropanoylamino)phenyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 39131562
3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-pentyl-1-benzofuran-2-carboxamide
CID 39754491
3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide
CID 86977795
N-[4-(dimethylamino)butan-2-yl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 86945797
3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1-benzofuran-2-carboxamide
CID 55812401

Frequently Asked Questions

What is the IUPAC name of N-[5-(dimethylcarbamoyl)-2-methoxyphenyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[5-(dimethylcarbamoyl)-2-methoxyphenyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide (CID 55893332) is N-[5-(dimethylcarbamoyl)-2-methoxyphenyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[5-(dimethylcarbamoyl)-2-methoxyphenyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[5-(dimethylcarbamoyl)-2-methoxyphenyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide is COc1ccc(C(=O)N(C)C)cc1NC(=O)c1oc2ccccc2c1CSc1nc(C)cs1.
What is the InChIKey of N-[5-(dimethylcarbamoyl)-2-methoxyphenyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide?
The InChIKey is AJDFBSWXOATKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S2/c1-14-12-32-24(25-14)33-13-17-16-7-5-6-8-19(16)31-21(17)22(28)26-18-11-15(23(29)27(2)3)9-10-20(18)30-4/h5-12H,13H2,1-4H3,(H,26,28).
What are the key properties of N-[5-(dimethylcarbamoyl)-2-methoxyphenyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide?
N-[5-(dimethylcarbamoyl)-2-methoxyphenyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide has a molecular weight of 481.60 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(dimethylcarbamoyl)-2-methoxyphenyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 55893332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).