N-[4-[(2-acetyl-1,3-benzothiazol-4-yl)amino]cyclohexyl]-4-fluorobenzamide

C22H22FN3O2S — CID 168782775

IUPACN-[4-[(2-acetyl-1,3-benzothiazol-4-yl)amino]cyclohexyl]-4-fluorobenzamide
SMILESCC(=O)c1nc2c(NC3CCC(NC(=O)c4ccc(F)cc4)CC3)cccc2s1
InChIInChI=1S/C22H22FN3O2S/c1-13(27)22-26-20-18(3-2-4-19(20)29-22)24-16-9-11-17(12-10-16)25-21(28)14-5-7-15(23)8-6-14/h2-8,16-17,24H,9-12H2,1H3,(H,25,28)
InChIKeyGLOIXAVNKUUJIG-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.79
Rot. Bonds5

About N-[4-[(2-acetyl-1,3-benzothiazol-4-yl)amino]cyclohexyl]-4-fluorobenzamide

N-[4-[(2-acetyl-1,3-benzothiazol-4-yl)amino]cyclohexyl]-4-fluorobenzamide (PubChem CID 168782775) has the molecular formula C22H22FN3O2S and a molecular weight of 411.50 g/mol. Its IUPAC name is N-[4-[(2-acetyl-1,3-benzothiazol-4-yl)amino]cyclohexyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[(2-acetyl-1,3-benzothiazol-4-yl)amino]cyclohexyl]-4-fluorobenzamide
PubChem CID168782775
Molecular FormulaC22H22FN3O2S
Molecular Weight411.50 g/mol
Exact Mass411.14
IUPAC NameN-[4-[(2-acetyl-1,3-benzothiazol-4-yl)amino]cyclohexyl]-4-fluorobenzamide
SMILESCC(=O)c1nc2c(NC3CCC(NC(=O)c4ccc(F)cc4)CC3)cccc2s1
InChIInChI=1S/C22H22FN3O2S/c1-13(27)22-26-20-18(3-2-4-19(20)29-22)24-16-9-11-17(12-10-16)25-21(28)14-5-7-15(23)8-6-14/h2-8,16-17,24H,9-12H2,1H3,(H,25,28)
InChIKeyGLOIXAVNKUUJIG-UHFFFAOYSA-N
XLogP4.79
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-acetyl-1,3-benzothiazol-4-yl)amino]cyclohexyl]-4-fluorobenzamide?
The IUPAC name of N-[4-[(2-acetyl-1,3-benzothiazol-4-yl)amino]cyclohexyl]-4-fluorobenzamide (CID 168782775) is N-[4-[(2-acetyl-1,3-benzothiazol-4-yl)amino]cyclohexyl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-[(2-acetyl-1,3-benzothiazol-4-yl)amino]cyclohexyl]-4-fluorobenzamide?
The canonical SMILES for N-[4-[(2-acetyl-1,3-benzothiazol-4-yl)amino]cyclohexyl]-4-fluorobenzamide is CC(=O)c1nc2c(NC3CCC(NC(=O)c4ccc(F)cc4)CC3)cccc2s1.
What is the InChIKey of N-[4-[(2-acetyl-1,3-benzothiazol-4-yl)amino]cyclohexyl]-4-fluorobenzamide?
The InChIKey is GLOIXAVNKUUJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2S/c1-13(27)22-26-20-18(3-2-4-19(20)29-22)24-16-9-11-17(12-10-16)25-21(28)14-5-7-15(23)8-6-14/h2-8,16-17,24H,9-12H2,1H3,(H,25,28).
What are the key properties of N-[4-[(2-acetyl-1,3-benzothiazol-4-yl)amino]cyclohexyl]-4-fluorobenzamide?
N-[4-[(2-acetyl-1,3-benzothiazol-4-yl)amino]cyclohexyl]-4-fluorobenzamide has a molecular weight of 411.50 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-acetyl-1,3-benzothiazol-4-yl)amino]cyclohexyl]-4-fluorobenzamide is sourced from PubChem (CID 168782775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).