(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide

C25H24FN5O3S — CID 25313986

IUPAC(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide
SMILESO=C(NC[C@@H]1CCCO1)[C@@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C25H24FN5O3S/c26-17-9-11-18(12-10-17)31(23(32)16-30-21-7-2-1-6-20(21)28-29-30)24(22-8-4-14-35-22)25(33)27-15-19-5-3-13-34-19/h1-2,4,6-12,14,19,24H,3,5,13,15-16H2,(H,27,33)/t19-,24+/m0/s1
InChIKeyASPWGPRWDXGPSL-YADARESESA-N
MW493.56 g/mol
LogP3.70
Rot. Bonds8

About (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide (PubChem CID 25313986) has the molecular formula C25H24FN5O3S and a molecular weight of 493.56 g/mol. Its IUPAC name is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound Name(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide
PubChem CID25313986
Molecular FormulaC25H24FN5O3S
Molecular Weight493.56 g/mol
Exact Mass493.16
IUPAC Name(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide
SMILESO=C(NC[C@@H]1CCCO1)[C@@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C25H24FN5O3S/c26-17-9-11-18(12-10-17)31(23(32)16-30-21-7-2-1-6-20(21)28-29-30)24(22-8-4-14-35-22)25(33)27-15-19-5-3-13-34-19/h1-2,4,6-12,14,19,24H,3,5,13,15-16H2,(H,27,33)/t19-,24+/m0/s1
InChIKeyASPWGPRWDXGPSL-YADARESESA-N
XLogP3.70
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 25312464
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 25312827
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 40965154
methyl 4-[1-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]benzoate
CID 3191667
methyl 4-[(1R)-1-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzoate
CID 98098753
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide
CID 1152354
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-2-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 25312299
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-propan-2-ylanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide
CID 25313343
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-[4-(dimethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 25312672
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-2-(2-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 25314252
(2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 25313131
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-cyclohexylanilino)-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide
CID 3191645

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide?
The IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide (CID 25313986) is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide?
The canonical SMILES for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide is O=C(NC[C@@H]1CCCO1)[C@@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1.
What is the InChIKey of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide?
The InChIKey is ASPWGPRWDXGPSL-YADARESESA-N. The full InChI is InChI=1S/C25H24FN5O3S/c26-17-9-11-18(12-10-17)31(23(32)16-30-21-7-2-1-6-20(21)28-29-30)24(22-8-4-14-35-22)25(33)27-15-19-5-3-13-34-19/h1-2,4,6-12,14,19,24H,3,5,13,15-16H2,(H,27,33)/t19-,24+/m0/s1.
What are the key properties of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide?
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide has a molecular weight of 493.56 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 25313986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).