(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide

C26H28FN5O2S — CID 25455730

IUPAC(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)[C@H](c1ccc(F)cc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C26H28FN5O2S/c1-18(2)13-14-28-26(34)25(19-9-11-20(27)12-10-19)31(16-21-6-5-15-35-21)24(33)17-32-23-8-4-3-7-22(23)29-30-32/h3-12,15,18,25H,13-14,16-17H2,1-2H3,(H,28,34)/t25-/m0/s1
InChIKeyJKKLNMUODJJZEP-VWLOTQADSA-N
MW493.61 g/mol
LogP4.56
Rot. Bonds10

About (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide (PubChem CID 25455730) has the molecular formula C26H28FN5O2S and a molecular weight of 493.61 g/mol. Its IUPAC name is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
PubChem CID25455730
Molecular FormulaC26H28FN5O2S
Molecular Weight493.61 g/mol
Exact Mass493.19
IUPAC Name(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)[C@H](c1ccc(F)cc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C26H28FN5O2S/c1-18(2)13-14-28-26(34)25(19-9-11-20(27)12-10-19)31(16-21-6-5-15-35-21)24(33)17-32-23-8-4-3-7-22(23)29-30-32/h3-12,15,18,25H,13-14,16-17H2,1-2H3,(H,28,34)/t25-/m0/s1
InChIKeyJKKLNMUODJJZEP-VWLOTQADSA-N
XLogP4.56
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide
CID 3198439
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)-2-phenylacetamide
CID 25456178
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
CID 25455728
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide
CID 98103070
2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(2-fluorophenyl)-N-(2-methoxyethyl)acetamide
CID 3212117
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
CID 25455867
2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-benzyl-2-(4-ethoxyphenyl)acetamide
CID 3197792
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide
CID 1465661
2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide
CID 3191662
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
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide
CID 1167243

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide?
The IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide (CID 25455730) is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide.
What is the SMILES notation for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide?
The canonical SMILES for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide is CC(C)CCNC(=O)[C@H](c1ccc(F)cc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21.
What is the InChIKey of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide?
The InChIKey is JKKLNMUODJJZEP-VWLOTQADSA-N. The full InChI is InChI=1S/C26H28FN5O2S/c1-18(2)13-14-28-26(34)25(19-9-11-20(27)12-10-19)31(16-21-6-5-15-35-21)24(33)17-32-23-8-4-3-7-22(23)29-30-32/h3-12,15,18,25H,13-14,16-17H2,1-2H3,(H,28,34)/t25-/m0/s1.
What are the key properties of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide?
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide has a molecular weight of 493.61 g/mol, XLogP of 4.56, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 25455730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).