2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-thiophen-2-ylacetamide

C26H29N5O3S — CID 3181864

IUPAC2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-thiophen-2-ylacetamide
SMILESCCOc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)C)c2cccs2)cc1
InChIInChI=1S/C26H29N5O3S/c1-5-34-19-14-12-18(13-15-19)31(23(32)17-30-21-10-7-6-9-20(21)28-29-30)24(22-11-8-16-35-22)25(33)27-26(2,3)4/h6-16,24H,5,17H2,1-4H3,(H,27,33)
InChIKeyMINGKOHSHGJPQD-UHFFFAOYSA-N
MW491.62 g/mol
LogP4.58
Rot. Bonds8

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-thiophen-2-ylacetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-thiophen-2-ylacetamide (PubChem CID 3181864) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-thiophen-2-ylacetamide.

Molecular Properties

Compound Name2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-thiophen-2-ylacetamide
PubChem CID3181864
Molecular FormulaC26H29N5O3S
Molecular Weight491.62 g/mol
Exact Mass491.20
IUPAC Name2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-thiophen-2-ylacetamide
SMILESCCOc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)C)c2cccs2)cc1
InChIInChI=1S/C26H29N5O3S/c1-5-34-19-14-12-18(13-15-19)31(23(32)17-30-21-10-7-6-9-20(21)28-29-30)24(22-11-8-16-35-22)25(33)27-26(2,3)4/h6-16,24H,5,17H2,1-4H3,(H,27,33)
InChIKeyMINGKOHSHGJPQD-UHFFFAOYSA-N
XLogP4.58
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-thiophen-2-ylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-tert-butyl-2-thiophen-2-ylacetamide
CID 25459684
(2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[(2R)-butan-2-yl]anilino]-N-tert-butyl-2-thiophen-2-ylacetamide
CID 40631994
(2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[(2S)-butan-2-yl]anilino]-N-tert-butyl-2-thiophen-2-ylacetamide
CID 40645656
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide
CID 25457150
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide
CID 3195443
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-cyclohexylanilino)-N-tert-butyl-2-thiophen-2-ylacetamide
CID 40581278
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-(3-methoxyphenyl)acetamide
CID 25457383
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-(2,3-dimethoxyphenyl)acetamide
CID 3198115
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide
CID 1152348
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethylanilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide
CID 25457135
2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-tert-butyl-2-(4-ethoxyphenyl)acetamide
CID 3195483
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide
CID 40784911

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-thiophen-2-ylacetamide?
The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-thiophen-2-ylacetamide (CID 3181864) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-thiophen-2-ylacetamide.
What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-thiophen-2-ylacetamide?
The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-thiophen-2-ylacetamide is CCOc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)C)c2cccs2)cc1.
What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-thiophen-2-ylacetamide?
The InChIKey is MINGKOHSHGJPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3S/c1-5-34-19-14-12-18(13-15-19)31(23(32)17-30-21-10-7-6-9-20(21)28-29-30)24(22-11-8-16-35-22)25(33)27-26(2,3)4/h6-16,24H,5,17H2,1-4H3,(H,27,33).
What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-thiophen-2-ylacetamide?
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-thiophen-2-ylacetamide has a molecular weight of 491.62 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-thiophen-2-ylacetamide is sourced from PubChem (CID 3181864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).