N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide

C22H26N6O3S — CID 41273010

About N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide

N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide (PubChem CID 41273010) has the molecular formula C22H26N6O3S and a molecular weight of 454.56 g/mol. Its IUPAC name is N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide.

Molecular Properties

• Compound Name: N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
• PubChem CID: 41273010
• Molecular Formula: C22H26N6O3S
• Molecular Weight: 454.56 g/mol
• Exact Mass: 454.18
• IUPAC Name: N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
• SMILES: Cn1cnnc1SCC(=O)Nc1ccc(C(=O)NC[C@H](c2ccco2)N2CCCC2)cc1
• InChI: InChI=1S/C22H26N6O3S/c1-27-15-24-26-22(27)32-14-20(29)25-17-8-6-16(7-9-17)21(30)23-13-18(19-5-4-12-31-19)28-10-2-3-11-28/h4-9,12,15,18H,2-3,10-11,13-14H2,1H3,(H,23,30)(H,25,29)/t18-/m1/s1
• InChIKey: NENXJBQIIRCSQF-GOSISDBHSA-N
• XLogP: 2.71
• TPSA: 105.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.56
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?

The IUPAC name of N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide (CID 41273010) is N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide.

What is the SMILES notation for N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?

The canonical SMILES for N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide is Cn1cnnc1SCC(=O)Nc1ccc(C(=O)NC[C@H](c2ccco2)N2CCCC2)cc1.

What is the InChIKey of N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?

The InChIKey is NENXJBQIIRCSQF-GOSISDBHSA-N. The full InChI is InChI=1S/C22H26N6O3S/c1-27-15-24-26-22(27)32-14-20(29)25-17-8-6-16(7-9-17)21(30)23-13-18(19-5-4-12-31-19)28-10-2-3-11-28/h4-9,12,15,18H,2-3,10-11,13-14H2,1H3,(H,23,30)(H,25,29)/t18-/m1/s1.

What are the key properties of N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?

N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide has a molecular weight of 454.56 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 41273010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).