(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-thiophen-2-ylacetamide

C24H21N5O4S — CID 1439872

About (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-thiophen-2-ylacetamide

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-thiophen-2-ylacetamide (PubChem CID 1439872) has the molecular formula C24H21N5O4S and a molecular weight of 475.53 g/mol. Its IUPAC name is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-thiophen-2-ylacetamide
• PubChem CID: 1439872
• Molecular Formula: C24H21N5O4S
• Molecular Weight: 475.53 g/mol
• Exact Mass: 475.13
• IUPAC Name: (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-thiophen-2-ylacetamide
• SMILES: O=C(NCc1ccco1)[C@@H](c1cccs1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21
• InChI: InChI=1S/C24H21N5O4S/c30-22(16-29-20-9-2-1-8-19(20)26-27-29)28(15-18-7-4-12-33-18)23(21-10-5-13-34-21)24(31)25-14-17-6-3-11-32-17/h1-13,23H,14-16H2,(H,25,31)/t23-/m1/s1
• InChIKey: BQQWJOTYJOQQJK-HSZRJFAPSA-N
• XLogP: 3.77
• TPSA: 106.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.53
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-thiophen-2-ylacetamide?

The IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-thiophen-2-ylacetamide (CID 1439872) is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-thiophen-2-ylacetamide.

What is the SMILES notation for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-thiophen-2-ylacetamide?

The canonical SMILES for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-thiophen-2-ylacetamide is O=C(NCc1ccco1)[C@@H](c1cccs1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21.

What is the InChIKey of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-thiophen-2-ylacetamide?

The InChIKey is BQQWJOTYJOQQJK-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H21N5O4S/c30-22(16-29-20-9-2-1-8-19(20)26-27-29)28(15-18-7-4-12-33-18)23(21-10-5-13-34-21)24(31)25-14-17-6-3-11-32-17/h1-13,23H,14-16H2,(H,25,31)/t23-/m1/s1.

What are the key properties of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-thiophen-2-ylacetamide?

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-thiophen-2-ylacetamide has a molecular weight of 475.53 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-thiophen-2-ylacetamide is sourced from PubChem (CID 1439872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).