[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate

C26H26FN3O3S — CID 16565888

IUPAC[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate
SMILESN#CCCN(C(=O)COC(=O)C1(Cc2nc3ccccc3s2)CCCCC1)c1ccc(F)cc1
InChIInChI=1S/C26H26FN3O3S/c27-19-9-11-20(12-10-19)30(16-6-15-28)24(31)18-33-25(32)26(13-4-1-5-14-26)17-23-29-21-7-2-3-8-22(21)34-23/h2-3,7-12H,1,4-6,13-14,16-18H2
InChIKeyYXKFEXUJHTZAHW-UHFFFAOYSA-N
MW479.58 g/mol
LogP5.42
Rot. Bonds8

About [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate

[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate (PubChem CID 16565888) has the molecular formula C26H26FN3O3S and a molecular weight of 479.58 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate
PubChem CID16565888
Molecular FormulaC26H26FN3O3S
Molecular Weight479.58 g/mol
Exact Mass479.17
IUPAC Name[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate
SMILESN#CCCN(C(=O)COC(=O)C1(Cc2nc3ccccc3s2)CCCCC1)c1ccc(F)cc1
InChIInChI=1S/C26H26FN3O3S/c27-19-9-11-20(12-10-19)30(16-6-15-28)24(31)18-33-25(32)26(13-4-1-5-14-26)17-23-29-21-7-2-3-8-22(21)34-23/h2-3,7-12H,1,4-6,13-14,16-18H2
InChIKeyYXKFEXUJHTZAHW-UHFFFAOYSA-N
XLogP5.42
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate with MolForge

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Related Compounds

[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2380071
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
CID 31874945
Ethyl 2-[1-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetate
CID 22079046
Ethyl 2-[1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]acetate
CID 54366417
[2-[4-(6-Methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 2371711
1,3-Benzothiazol-2-ylmethyl 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 2416744
1,3-Benzothiazol-2-ylmethyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 2436434
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 3529226
[2-(4-Fluoroanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 4783146
1,3-Benzothiazol-2-ylmethyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 7360030
[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7628813
trans-[2-(4-fluoroanilino)-2-oxoethyl] (1R,2R)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 7831689

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate?
The IUPAC name of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate (CID 16565888) is [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate is N#CCCN(C(=O)COC(=O)C1(Cc2nc3ccccc3s2)CCCCC1)c1ccc(F)cc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate?
The InChIKey is YXKFEXUJHTZAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3S/c27-19-9-11-20(12-10-19)30(16-6-15-28)24(31)18-33-25(32)26(13-4-1-5-14-26)17-23-29-21-7-2-3-8-22(21)34-23/h2-3,7-12H,1,4-6,13-14,16-18H2.
What are the key properties of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate?
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate has a molecular weight of 479.58 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 16565888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).