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

C26H26FN5O2S — CID 1152354

IUPAC(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide
SMILESO=C(NC1CCCCC1)[C@@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C26H26FN5O2S/c27-18-12-14-20(15-13-18)32(24(33)17-31-22-10-5-4-9-21(22)29-30-31)25(23-11-6-16-35-23)26(34)28-19-7-2-1-3-8-19/h4-6,9-16,19,25H,1-3,7-8,17H2,(H,28,34)/t25-/m1/s1
InChIKeyOZEQLYUVGUBOEU-RUZDIDTESA-N
MW491.59 g/mol
LogP4.86
Rot. Bonds7

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

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide (PubChem CID 1152354) has the molecular formula C26H26FN5O2S and a molecular weight of 491.59 g/mol. Its IUPAC name is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide.

Molecular Properties

Compound Name(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide
PubChem CID1152354
Molecular FormulaC26H26FN5O2S
Molecular Weight491.59 g/mol
Exact Mass491.18
IUPAC Name(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide
SMILESO=C(NC1CCCCC1)[C@@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C26H26FN5O2S/c27-18-12-14-20(15-13-18)32(24(33)17-31-22-10-5-4-9-21(22)29-30-31)25(23-11-6-16-35-23)26(34)28-19-7-2-1-3-8-19/h4-6,9-16,19,25H,1-3,7-8,17H2,(H,28,34)/t25-/m1/s1
InChIKeyOZEQLYUVGUBOEU-RUZDIDTESA-N
XLogP4.86
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-thiophen-2-ylacetamide
CID 23941591
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide
CID 1152348
(2R)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-thiophen-2-ylacetamide
CID 1152415
2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-thiophen-2-ylacetamide
CID 3178137
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide
CID 1152370
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide
CID 25313986
(2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(4-fluorophenyl)acetamide
CID 1152828
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-cyclopentyl-2-(5-methylfuran-2-yl)acetamide
CID 3178173
methyl 4-[(1R)-1-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(cyclohexylamino)-2-oxoethyl]benzoate
CID 1155790
methyl 4-[(1S)-1-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(cyclohexylamino)-2-oxoethyl]benzoate
CID 1155788
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-cyclohexylanilino)-N-tert-butyl-2-thiophen-2-ylacetamide
CID 40581278
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide
CID 3185164

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide?
The IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide (CID 1152354) is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide.
What is the SMILES notation for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide?
The canonical SMILES for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide is O=C(NC1CCCCC1)[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-cyclohexyl-2-thiophen-2-ylacetamide?
The InChIKey is OZEQLYUVGUBOEU-RUZDIDTESA-N. The full InChI is InChI=1S/C26H26FN5O2S/c27-18-12-14-20(15-13-18)32(24(33)17-31-22-10-5-4-9-21(22)29-30-31)25(23-11-6-16-35-23)26(34)28-19-7-2-1-3-8-19/h4-6,9-16,19,25H,1-3,7-8,17H2,(H,28,34)/t25-/m1/s1.
What are the key properties of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide?
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide has a molecular weight of 491.59 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide is sourced from PubChem (CID 1152354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).