4-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]cyclohexane-1-carboxylic acid

C20H23FN2O2S — CID 122032933

IUPAC4-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC2CCCc3sc(-c4ccc(F)cc4)nc32)CC1
InChIInChI=1S/C20H23FN2O2S/c21-14-8-4-12(5-9-14)19-23-18-16(2-1-3-17(18)26-19)22-15-10-6-13(7-11-15)20(24)25/h4-5,8-9,13,15-16,22H,1-3,6-7,10-11H2,(H,24,25)
InChIKeyGNONOVTZXHQDSP-UHFFFAOYSA-N
MW374.48 g/mol
LogP4.56
Rot. Bonds4

About 4-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]cyclohexane-1-carboxylic acid

4-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122032933) has the molecular formula C20H23FN2O2S and a molecular weight of 374.48 g/mol. Its IUPAC name is 4-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID122032933
Molecular FormulaC20H23FN2O2S
Molecular Weight374.48 g/mol
Exact Mass374.15
IUPAC Name4-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC2CCCc3sc(-c4ccc(F)cc4)nc32)CC1
InChIInChI=1S/C20H23FN2O2S/c21-14-8-4-12(5-9-14)19-23-18-16(2-1-3-17(18)26-19)22-15-10-6-13(7-11-15)20(24)25/h4-5,8-9,13,15-16,22H,1-3,6-7,10-11H2,(H,24,25)
InChIKeyGNONOVTZXHQDSP-UHFFFAOYSA-N
XLogP4.56
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]cyclohexane-1-carboxylic acid (CID 122032933) is 4-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NC2CCCc3sc(-c4ccc(F)cc4)nc32)CC1.
What is the InChIKey of 4-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is GNONOVTZXHQDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O2S/c21-14-8-4-12(5-9-14)19-23-18-16(2-1-3-17(18)26-19)22-15-10-6-13(7-11-15)20(24)25/h4-5,8-9,13,15-16,22H,1-3,6-7,10-11H2,(H,24,25).
What are the key properties of 4-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]cyclohexane-1-carboxylic acid?
4-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 374.48 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122032933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).