trans-[2-(4-fluoroanilino)-2-oxoethyl] (1R,2R)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate

C22H21FN2O3S — CID 7831689

IUPACtrans-[2-(4-fluoroanilino)-2-oxoethyl] (1R,2R)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
SMILESO=C(COC(=O)[C@@H]1CCCC[C@H]1c1nc2ccccc2s1)Nc1ccc(F)cc1
InChIInChI=1S/C22H21FN2O3S/c23-14-9-11-15(12-10-14)24-20(26)13-28-22(27)17-6-2-1-5-16(17)21-25-18-7-3-4-8-19(18)29-21/h3-4,7-12,16-17H,1-2,5-6,13H2,(H,24,26)/t16-,17-/m1/s1
InChIKeyBEMFXOBTPGMCPL-IAGOWNOFSA-N
MW412.49 g/mol
LogP4.89
Rot. Bonds5

About trans-[2-(4-fluoroanilino)-2-oxoethyl] (1R,2R)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate

trans-[2-(4-fluoroanilino)-2-oxoethyl] (1R,2R)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate (PubChem CID 7831689) has the molecular formula C22H21FN2O3S and a molecular weight of 412.49 g/mol. Its IUPAC name is trans-[2-(4-fluoroanilino)-2-oxoethyl] (1R,2R)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-[2-(4-fluoroanilino)-2-oxoethyl] (1R,2R)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
PubChem CID7831689
Molecular FormulaC22H21FN2O3S
Molecular Weight412.49 g/mol
Exact Mass412.13
IUPAC Nametrans-[2-(4-fluoroanilino)-2-oxoethyl] (1R,2R)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
SMILESO=C(COC(=O)[C@@H]1CCCC[C@H]1c1nc2ccccc2s1)Nc1ccc(F)cc1
InChIInChI=1S/C22H21FN2O3S/c23-14-9-11-15(12-10-14)24-20(26)13-28-22(27)17-6-2-1-5-16(17)21-25-18-7-3-4-8-19(18)29-21/h3-4,7-12,16-17H,1-2,5-6,13H2,(H,24,26)/t16-,17-/m1/s1
InChIKeyBEMFXOBTPGMCPL-IAGOWNOFSA-N
XLogP4.89
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-[2-(4-fluoroanilino)-2-oxoethyl] (1R,2R)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate?
The IUPAC name of trans-[2-(4-fluoroanilino)-2-oxoethyl] (1R,2R)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate (CID 7831689) is trans-[2-(4-fluoroanilino)-2-oxoethyl] (1R,2R)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for trans-[2-(4-fluoroanilino)-2-oxoethyl] (1R,2R)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate?
The canonical SMILES for trans-[2-(4-fluoroanilino)-2-oxoethyl] (1R,2R)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate is O=C(COC(=O)[C@@H]1CCCC[C@H]1c1nc2ccccc2s1)Nc1ccc(F)cc1.
What is the InChIKey of trans-[2-(4-fluoroanilino)-2-oxoethyl] (1R,2R)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate?
The InChIKey is BEMFXOBTPGMCPL-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H21FN2O3S/c23-14-9-11-15(12-10-14)24-20(26)13-28-22(27)17-6-2-1-5-16(17)21-25-18-7-3-4-8-19(18)29-21/h3-4,7-12,16-17H,1-2,5-6,13H2,(H,24,26)/t16-,17-/m1/s1.
What are the key properties of trans-[2-(4-fluoroanilino)-2-oxoethyl] (1R,2R)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate?
trans-[2-(4-fluoroanilino)-2-oxoethyl] (1R,2R)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[2-(4-fluoroanilino)-2-oxoethyl] (1R,2R)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 7831689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).