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

C24H24FN5O3S — CID 3212117

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(2-fluorophenyl)-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C(c1ccccc1F)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C24H24FN5O3S/c1-33-13-12-26-24(32)23(18-8-2-3-9-19(18)25)29(15-17-7-6-14-34-17)22(31)16-30-21-11-5-4-10-20(21)27-28-30/h2-11,14,23H,12-13,15-16H2,1H3,(H,26,32)
InChIKeyNYOGECPPLQWHOO-UHFFFAOYSA-N
MW481.55 g/mol
LogP3.16
Rot. Bonds10

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

2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(2-fluorophenyl)-N-(2-methoxyethyl)acetamide (PubChem CID 3212117) has the molecular formula C24H24FN5O3S and a molecular weight of 481.55 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(2-fluorophenyl)-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(2-fluorophenyl)-N-(2-methoxyethyl)acetamide
PubChem CID3212117
Molecular FormulaC24H24FN5O3S
Molecular Weight481.55 g/mol
Exact Mass481.16
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(2-fluorophenyl)-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C(c1ccccc1F)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C24H24FN5O3S/c1-33-13-12-26-24(32)23(18-8-2-3-9-19(18)25)29(15-17-7-6-14-34-17)22(31)16-30-21-11-5-4-10-20(21)27-28-30/h2-11,14,23H,12-13,15-16H2,1H3,(H,26,32)
InChIKeyNYOGECPPLQWHOO-UHFFFAOYSA-N
XLogP3.16
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.16
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

2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-benzyl-2-(2-fluorophenyl)acetamide
CID 3197740
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-benzyl-2-(2-fluorophenyl)acetamide
CID 1463501
2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(2-fluorophenyl)-N-(2-methoxyethyl)acetamide
CID 3212119
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide
CID 3212066
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
CID 25455730
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-benzyl-2-(2-fluorophenyl)acetamide
CID 1463512
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-2-(2-fluorophenyl)-N-(2-methoxyethyl)acetamide
CID 3212105
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-benzyl-2-(2-fluorophenyl)acetamide
CID 1463507
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]-(thiophen-2-ylmethyl)amino]-N-benzyl-2-(4-ethoxyphenyl)acetamide
CID 3197792
2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide
CID 3211894
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclopentyl-2-(2,4-dimethoxyphenyl)acetamide
CID 98102920

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(2-fluorophenyl)-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(2-fluorophenyl)-N-(2-methoxyethyl)acetamide (CID 3212117) is 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(2-fluorophenyl)-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(2-fluorophenyl)-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(2-fluorophenyl)-N-(2-methoxyethyl)acetamide is COCCNC(=O)C(c1ccccc1F)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(2-fluorophenyl)-N-(2-methoxyethyl)acetamide?
The InChIKey is NYOGECPPLQWHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O3S/c1-33-13-12-26-24(32)23(18-8-2-3-9-19(18)25)29(15-17-7-6-14-34-17)22(31)16-30-21-11-5-4-10-20(21)27-28-30/h2-11,14,23H,12-13,15-16H2,1H3,(H,26,32).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(2-fluorophenyl)-N-(2-methoxyethyl)acetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(2-fluorophenyl)-N-(2-methoxyethyl)acetamide has a molecular weight of 481.55 g/mol, XLogP of 3.16, 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]-2-(2-fluorophenyl)-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 3212117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).