N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide

C21H20N4O2S3 — CID 31246597

About N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide

N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide (PubChem CID 31246597) has the molecular formula C21H20N4O2S3 and a molecular weight of 456.62 g/mol. Its IUPAC name is N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
• PubChem CID: 31246597
• Molecular Formula: C21H20N4O2S3
• Molecular Weight: 456.62 g/mol
• Exact Mass: 456.07
• IUPAC Name: N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
• SMILES: Cc1csc(SCc2c(C(=O)Nc3nc4c(s3)CN(C)CC4)oc3ccccc23)n1
• InChI: InChI=1S/C21H20N4O2S3/c1-12-10-28-21(22-12)29-11-14-13-5-3-4-6-16(13)27-18(14)19(26)24-20-23-15-7-8-25(2)9-17(15)30-20/h3-6,10H,7-9,11H2,1-2H3,(H,23,24,26)
• InChIKey: JADDBDGHIADRSX-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.62
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide?

The IUPAC name of N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide (CID 31246597) is N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide?

The canonical SMILES for N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide is Cc1csc(SCc2c(C(=O)Nc3nc4c(s3)CN(C)CC4)oc3ccccc23)n1.

What is the InChIKey of N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide?

The InChIKey is JADDBDGHIADRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S3/c1-12-10-28-21(22-12)29-11-14-13-5-3-4-6-16(13)27-18(14)19(26)24-20-23-15-7-8-25(2)9-17(15)30-20/h3-6,10H,7-9,11H2,1-2H3,(H,23,24,26).

What are the key properties of N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide?

N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide has a molecular weight of 456.62 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 31246597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).