(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-(furan-2-yl)-N-(furan-2-ylmethyl)acetamide

C26H23N5O4 — CID 1439846

About (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-(furan-2-yl)-N-(furan-2-ylmethyl)acetamide

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-(furan-2-yl)-N-(furan-2-ylmethyl)acetamide (PubChem CID 1439846) has the molecular formula C26H23N5O4 and a molecular weight of 469.50 g/mol. Its IUPAC name is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-(furan-2-yl)-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-(furan-2-yl)-N-(furan-2-ylmethyl)acetamide
• PubChem CID: 1439846
• Molecular Formula: C26H23N5O4
• Molecular Weight: 469.50 g/mol
• Exact Mass: 469.18
• IUPAC Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-(furan-2-yl)-N-(furan-2-ylmethyl)acetamide
• SMILES: Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccco2)c2ccco2)cc1
• InChI: InChI=1S/C26H23N5O4/c1-18-10-12-19(13-11-18)31(24(32)17-30-22-8-3-2-7-21(22)28-29-30)25(23-9-5-15-35-23)26(33)27-16-20-6-4-14-34-20/h2-15,25H,16-17H2,1H3,(H,27,33)/t25-/m0/s1
• InChIKey: JTXMATKWYYYVFZ-VWLOTQADSA-N
• XLogP: 4.02
• TPSA: 106.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.50
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-(furan-2-yl)-N-(furan-2-ylmethyl)acetamide?

The IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-(furan-2-yl)-N-(furan-2-ylmethyl)acetamide (CID 1439846) is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-(furan-2-yl)-N-(furan-2-ylmethyl)acetamide.

What is the SMILES notation for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-(furan-2-yl)-N-(furan-2-ylmethyl)acetamide?

The canonical SMILES for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-(furan-2-yl)-N-(furan-2-ylmethyl)acetamide is Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccco2)c2ccco2)cc1.

What is the InChIKey of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-(furan-2-yl)-N-(furan-2-ylmethyl)acetamide?

The InChIKey is JTXMATKWYYYVFZ-VWLOTQADSA-N. The full InChI is InChI=1S/C26H23N5O4/c1-18-10-12-19(13-11-18)31(24(32)17-30-22-8-3-2-7-21(22)28-29-30)25(23-9-5-15-35-23)26(33)27-16-20-6-4-14-34-20/h2-15,25H,16-17H2,1H3,(H,27,33)/t25-/m0/s1.

What are the key properties of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-(furan-2-yl)-N-(furan-2-ylmethyl)acetamide?

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-(furan-2-yl)-N-(furan-2-ylmethyl)acetamide has a molecular weight of 469.50 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-(furan-2-yl)-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 1439846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).