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

C20H25N3O2S2 — CID 86945797

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

N-[4-(dimethylamino)butan-2-yl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide (PubChem CID 86945797) has the molecular formula C20H25N3O2S2 and a molecular weight of 403.57 g/mol. Its IUPAC name is N-[4-(dimethylamino)butan-2-yl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(dimethylamino)butan-2-yl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
• PubChem CID: 86945797
• Molecular Formula: C20H25N3O2S2
• Molecular Weight: 403.57 g/mol
• Exact Mass: 403.14
• IUPAC Name: N-[4-(dimethylamino)butan-2-yl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
• SMILES: Cc1csc(SCc2c(C(=O)NC(C)CCN(C)C)oc3ccccc23)n1
• InChI: InChI=1S/C20H25N3O2S2/c1-13(9-10-23(3)4)21-19(24)18-16(12-27-20-22-14(2)11-26-20)15-7-5-6-8-17(15)25-18/h5-8,11,13H,9-10,12H2,1-4H3,(H,21,24)
• InChIKey: RLECRNOQWLZMOT-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 58.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.57
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)butan-2-yl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide?

The IUPAC name of N-[4-(dimethylamino)butan-2-yl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide (CID 86945797) is N-[4-(dimethylamino)butan-2-yl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[4-(dimethylamino)butan-2-yl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[4-(dimethylamino)butan-2-yl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide is Cc1csc(SCc2c(C(=O)NC(C)CCN(C)C)oc3ccccc23)n1.

What is the InChIKey of N-[4-(dimethylamino)butan-2-yl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide?

The InChIKey is RLECRNOQWLZMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S2/c1-13(9-10-23(3)4)21-19(24)18-16(12-27-20-22-14(2)11-26-20)15-7-5-6-8-17(15)25-18/h5-8,11,13H,9-10,12H2,1-4H3,(H,21,24).

What are the key properties of N-[4-(dimethylamino)butan-2-yl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide?

N-[4-(dimethylamino)butan-2-yl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide has a molecular weight of 403.57 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(dimethylamino)butan-2-yl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 86945797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).