3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-benzofuran-2-carboxamide

C24H24N4O2S2 — CID 30832009

About 3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-benzofuran-2-carboxamide

3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-benzofuran-2-carboxamide (PubChem CID 30832009) has the molecular formula C24H24N4O2S2 and a molecular weight of 464.62 g/mol. Its IUPAC name is 3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-benzofuran-2-carboxamide
• PubChem CID: 30832009
• Molecular Formula: C24H24N4O2S2
• Molecular Weight: 464.62 g/mol
• Exact Mass: 464.13
• IUPAC Name: 3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-benzofuran-2-carboxamide
• SMILES: Cc1csc(SCc2c(C(=O)NCc3ccc(N4CCCC4)nc3)oc3ccccc23)n1
• InChI: InChI=1S/C24H24N4O2S2/c1-16-14-31-24(27-16)32-15-19-18-6-2-3-7-20(18)30-22(19)23(29)26-13-17-8-9-21(25-12-17)28-10-4-5-11-28/h2-3,6-9,12,14H,4-5,10-11,13,15H2,1H3,(H,26,29)
• InChIKey: GFZAPAAQIJGUOD-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.62
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-benzofuran-2-carboxamide?

The IUPAC name of 3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-benzofuran-2-carboxamide (CID 30832009) is 3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for 3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-benzofuran-2-carboxamide?

The canonical SMILES for 3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-benzofuran-2-carboxamide is Cc1csc(SCc2c(C(=O)NCc3ccc(N4CCCC4)nc3)oc3ccccc23)n1.

What is the InChIKey of 3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-benzofuran-2-carboxamide?

The InChIKey is GFZAPAAQIJGUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S2/c1-16-14-31-24(27-16)32-15-19-18-6-2-3-7-20(18)30-22(19)23(29)26-13-17-8-9-21(25-12-17)28-10-4-5-11-28/h2-3,6-9,12,14H,4-5,10-11,13,15H2,1H3,(H,26,29).

What are the key properties of 3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-benzofuran-2-carboxamide?

3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-benzofuran-2-carboxamide has a molecular weight of 464.62 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 30832009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).