(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-thiophen-2-ylacetamide

C29H25N5O4S — CID 1495684

About (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-thiophen-2-ylacetamide

(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-thiophen-2-ylacetamide (PubChem CID 1495684) has the molecular formula C29H25N5O4S and a molecular weight of 539.62 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-thiophen-2-ylacetamide
• PubChem CID: 1495684
• Molecular Formula: C29H25N5O4S
• Molecular Weight: 539.62 g/mol
• Exact Mass: 539.16
• IUPAC Name: (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-thiophen-2-ylacetamide
• SMILES: Cc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)Nc1ccc2c(c1)OCO2)c1cccs1
• InChI: InChI=1S/C29H25N5O4S/c1-19-7-2-3-8-20(19)16-33(27(35)17-34-23-10-5-4-9-22(23)31-32-34)28(26-11-6-14-39-26)29(36)30-21-12-13-24-25(15-21)38-18-37-24/h2-15,28H,16-18H2,1H3,(H,30,36)/t28-/m1/s1
• InChIKey: XYBFNMYKTNIQGY-MUUNZHRXSA-N
• XLogP: 4.94
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.62
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-thiophen-2-ylacetamide?

The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-thiophen-2-ylacetamide (CID 1495684) is (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-thiophen-2-ylacetamide.

What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-thiophen-2-ylacetamide?

The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-thiophen-2-ylacetamide is Cc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)Nc1ccc2c(c1)OCO2)c1cccs1.

What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-thiophen-2-ylacetamide?

The InChIKey is XYBFNMYKTNIQGY-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H25N5O4S/c1-19-7-2-3-8-20(19)16-33(27(35)17-34-23-10-5-4-9-22(23)31-32-34)28(26-11-6-14-39-26)29(36)30-21-12-13-24-25(15-21)38-18-37-24/h2-15,28H,16-18H2,1H3,(H,30,36)/t28-/m1/s1.

What are the key properties of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-thiophen-2-ylacetamide?

(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-thiophen-2-ylacetamide has a molecular weight of 539.62 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 1495684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).