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

C20H17N3O2S2 — CID 86977795

IUPAC3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide
SMILESCc1csc(SCc2c(C(=O)NCc3ccncc3)oc3ccccc23)n1
InChIInChI=1S/C20H17N3O2S2/c1-13-11-26-20(23-13)27-12-16-15-4-2-3-5-17(15)25-18(16)19(24)22-10-14-6-8-21-9-7-14/h2-9,11H,10,12H2,1H3,(H,22,24)
InChIKeyZEKHEVYPHZUUAB-UHFFFAOYSA-N
MW395.51 g/mol
LogP4.82
Rot. Bonds6

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

3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide (PubChem CID 86977795) has the molecular formula C20H17N3O2S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide
PubChem CID86977795
Molecular FormulaC20H17N3O2S2
Molecular Weight395.51 g/mol
Exact Mass395.08
IUPAC Name3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide
SMILESCc1csc(SCc2c(C(=O)NCc3ccncc3)oc3ccccc23)n1
InChIInChI=1S/C20H17N3O2S2/c1-13-11-26-20(23-13)27-12-16-15-4-2-3-5-17(15)25-18(16)19(24)22-10-14-6-8-21-9-7-14/h2-9,11H,10,12H2,1H3,(H,22,24)
InChIKeyZEKHEVYPHZUUAB-UHFFFAOYSA-N
XLogP4.82
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-pentyl-1-benzofuran-2-carboxamide
CID 39754491
N-methoxy-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 33101071
N-[[3-(methanesulfonamido)phenyl]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 46457223
3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-benzofuran-2-carboxamide
CID 30832009
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 36749641
N-[3-(hydroxymethyl)phenyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 112770851
3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1-benzofuran-2-carboxamide
CID 55812401
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]-1-benzofuran-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 31566183
N-[4-(dimethylamino)butan-2-yl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 86945797

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide?
The IUPAC name of 3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide (CID 86977795) is 3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide is Cc1csc(SCc2c(C(=O)NCc3ccncc3)oc3ccccc23)n1.
What is the InChIKey of 3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide?
The InChIKey is ZEKHEVYPHZUUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S2/c1-13-11-26-20(23-13)27-12-16-15-4-2-3-5-17(15)25-18(16)19(24)22-10-14-6-8-21-9-7-14/h2-9,11H,10,12H2,1H3,(H,22,24).
What are the key properties of 3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide?
3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide has a molecular weight of 395.51 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 86977795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).