2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-(2-methoxyethyl)-2-phenylacetamide

C24H25N5O3S — CID 651774

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-(2-methoxyethyl)-2-phenylacetamide
SMILESCOCCNC(=O)C(c1ccccc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C24H25N5O3S/c1-32-14-13-25-24(31)23(18-8-3-2-4-9-18)28(16-19-10-7-15-33-19)22(30)17-29-21-12-6-5-11-20(21)26-27-29/h2-12,15,23H,13-14,16-17H2,1H3,(H,25,31)
InChIKeyFMODJSBRPWKRRB-UHFFFAOYSA-N
MW463.56 g/mol
LogP3.03
Rot. Bonds10

About 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-(2-methoxyethyl)-2-phenylacetamide

2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-(2-methoxyethyl)-2-phenylacetamide (PubChem CID 651774) has the molecular formula C24H25N5O3S and a molecular weight of 463.56 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-(2-methoxyethyl)-2-phenylacetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-(2-methoxyethyl)-2-phenylacetamide
PubChem CID651774
Molecular FormulaC24H25N5O3S
Molecular Weight463.56 g/mol
Exact Mass463.17
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-(2-methoxyethyl)-2-phenylacetamide
SMILESCOCCNC(=O)C(c1ccccc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C24H25N5O3S/c1-32-14-13-25-24(31)23(18-8-3-2-4-9-18)28(16-19-10-7-15-33-19)22(30)17-29-21-12-6-5-11-20(21)26-27-29/h2-12,15,23H,13-14,16-17H2,1H3,(H,25,31)
InChIKeyFMODJSBRPWKRRB-UHFFFAOYSA-N
XLogP3.03
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-(2-methoxyethyl)-2-phenylacetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-(2-methoxyethyl)-2-phenylacetamide (CID 651774) is 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-(2-methoxyethyl)-2-phenylacetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-(2-methoxyethyl)-2-phenylacetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-(2-methoxyethyl)-2-phenylacetamide is COCCNC(=O)C(c1ccccc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-(2-methoxyethyl)-2-phenylacetamide?
The InChIKey is FMODJSBRPWKRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3S/c1-32-14-13-25-24(31)23(18-8-3-2-4-9-18)28(16-19-10-7-15-33-19)22(30)17-29-21-12-6-5-11-20(21)26-27-29/h2-12,15,23H,13-14,16-17H2,1H3,(H,25,31).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-(2-methoxyethyl)-2-phenylacetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-(2-methoxyethyl)-2-phenylacetamide has a molecular weight of 463.56 g/mol, XLogP of 3.03, 10 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]-(thiophen-2-ylmethyl)amino]-N-(2-methoxyethyl)-2-phenylacetamide is sourced from PubChem (CID 651774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).