2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-thiophen-2-ylacetamide

C29H28N6O2S — CID 3178137

About 2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-thiophen-2-ylacetamide

2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-thiophen-2-ylacetamide (PubChem CID 3178137) has the molecular formula C29H28N6O2S and a molecular weight of 524.65 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-thiophen-2-ylacetamide
• PubChem CID: 3178137
• Molecular Formula: C29H28N6O2S
• Molecular Weight: 524.65 g/mol
• Exact Mass: 524.20
• IUPAC Name: 2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-thiophen-2-ylacetamide
• SMILES: O=C(NC1CCCCC1)C(c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1cnc2ccccc2c1
• InChI: InChI=1S/C29H28N6O2S/c36-27(19-34-25-14-7-6-13-24(25)32-33-34)35(22-17-20-9-4-5-12-23(20)30-18-22)28(26-15-8-16-38-26)29(37)31-21-10-2-1-3-11-21/h4-9,12-18,21,28H,1-3,10-11,19H2,(H,31,37)
• InChIKey: NJSKEXRIRCXPSV-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.65
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-thiophen-2-ylacetamide?

The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-thiophen-2-ylacetamide (CID 3178137) is 2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-thiophen-2-ylacetamide.

What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-thiophen-2-ylacetamide?

The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-thiophen-2-ylacetamide is O=C(NC1CCCCC1)C(c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1cnc2ccccc2c1.

What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-thiophen-2-ylacetamide?

The InChIKey is NJSKEXRIRCXPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O2S/c36-27(19-34-25-14-7-6-13-24(25)32-33-34)35(22-17-20-9-4-5-12-23(20)30-18-22)28(26-15-8-16-38-26)29(37)31-21-10-2-1-3-11-21/h4-9,12-18,21,28H,1-3,10-11,19H2,(H,31,37).

What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-thiophen-2-ylacetamide?

2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-thiophen-2-ylacetamide has a molecular weight of 524.65 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-thiophen-2-ylacetamide is sourced from PubChem (CID 3178137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).