2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide

C24H33N5O3S — CID 3198661

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide
SMILESCCOCCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCC(C)C)c1cccs1
InChIInChI=1S/C24H33N5O3S/c1-4-32-15-8-14-28(22(30)17-29-20-10-6-5-9-19(20)26-27-29)23(21-11-7-16-33-21)24(31)25-13-12-18(2)3/h5-7,9-11,16,18,23H,4,8,12-15,17H2,1-3H3,(H,25,31)
InChIKeyGIPYZLQJWNRLQA-UHFFFAOYSA-N
MW471.63 g/mol
LogP3.65
Rot. Bonds13

About 2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide

2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide (PubChem CID 3198661) has the molecular formula C24H33N5O3S and a molecular weight of 471.63 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide
PubChem CID3198661
Molecular FormulaC24H33N5O3S
Molecular Weight471.63 g/mol
Exact Mass471.23
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide
SMILESCCOCCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCC(C)C)c1cccs1
InChIInChI=1S/C24H33N5O3S/c1-4-32-15-8-14-28(22(30)17-29-20-10-6-5-9-19(20)26-27-29)23(21-11-7-16-33-21)24(31)25-13-12-18(2)3/h5-7,9-11,16,18,23H,4,8,12-15,17H2,1-3H3,(H,25,31)
InChIKeyGIPYZLQJWNRLQA-UHFFFAOYSA-N
XLogP3.65
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.63
LogP ≤ 53.65
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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Related Compounds

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide
CID 98103254
2-[[2-(benzotriazol-1-yl)acetyl]-(3-methylbutyl)amino]-N-(2-methoxyethyl)-2-phenylacetamide
CID 3212031
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
CID 25455730
2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-(4-fluorophenyl)-2-phenylacetamide
CID 3202429
2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide
CID 3198439
2-[[2-(benzotriazol-1-yl)acetyl]-butylamino]-N-(2-methoxyethyl)-2-pyridin-4-ylacetamide
CID 4231503
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-thiophen-2-ylacetamide
CID 1439872
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
CID 25455728
2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 3195282
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-methoxyphenyl)-2-thiophen-2-ylacetamide
CID 1495674
2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-2-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide
CID 3198419
2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-(2-methylbutan-2-yl)-2-thiophen-2-ylacetamide
CID 3198896

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide (CID 3198661) is 2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide is CCOCCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCC(C)C)c1cccs1.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide?
The InChIKey is GIPYZLQJWNRLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3S/c1-4-32-15-8-14-28(22(30)17-29-20-10-6-5-9-19(20)26-27-29)23(21-11-7-16-33-21)24(31)25-13-12-18(2)3/h5-7,9-11,16,18,23H,4,8,12-15,17H2,1-3H3,(H,25,31).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide has a molecular weight of 471.63 g/mol, XLogP of 3.65, 13 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]-(3-ethoxypropyl)amino]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide is sourced from PubChem (CID 3198661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).