4-N-(2-fluorophenyl)-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl)cyclohexane-1,4-diamine

C23H26FN3S — CID 59314613

IUPAC4-N-(2-fluorophenyl)-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl)cyclohexane-1,4-diamine
SMILESFc1ccccc1NC1CCC(Nc2ccnc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C23H26FN3S/c24-18-6-2-3-7-19(18)26-15-9-11-16(12-10-15)27-20-13-14-25-23-22(20)17-5-1-4-8-21(17)28-23/h2-3,6-7,13-16,26H,1,4-5,8-12H2,(H,25,27)
InChIKeyGZZOXIRLJOBZHV-UHFFFAOYSA-N
MW395.55 g/mol
LogP6.15
Rot. Bonds4

About 4-N-(2-fluorophenyl)-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl)cyclohexane-1,4-diamine

4-N-(2-fluorophenyl)-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl)cyclohexane-1,4-diamine (PubChem CID 59314613) has the molecular formula C23H26FN3S and a molecular weight of 395.55 g/mol. Its IUPAC name is 4-N-(2-fluorophenyl)-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-(2-fluorophenyl)-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl)cyclohexane-1,4-diamine
PubChem CID59314613
Molecular FormulaC23H26FN3S
Molecular Weight395.55 g/mol
Exact Mass395.18
IUPAC Name4-N-(2-fluorophenyl)-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl)cyclohexane-1,4-diamine
SMILESFc1ccccc1NC1CCC(Nc2ccnc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C23H26FN3S/c24-18-6-2-3-7-19(18)26-15-9-11-16(12-10-15)27-20-13-14-25-23-22(20)17-5-1-4-8-21(17)28-23/h2-3,6-7,13-16,26H,1,4-5,8-12H2,(H,25,27)
InChIKeyGZZOXIRLJOBZHV-UHFFFAOYSA-N
XLogP6.15
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.55
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-N-(2-fluorophenyl)-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl)cyclohexane-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-fluorophenyl)-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl)cyclohexane-1,4-diamine?
The IUPAC name of 4-N-(2-fluorophenyl)-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl)cyclohexane-1,4-diamine (CID 59314613) is 4-N-(2-fluorophenyl)-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl)cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-(2-fluorophenyl)-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl)cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-(2-fluorophenyl)-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl)cyclohexane-1,4-diamine is Fc1ccccc1NC1CCC(Nc2ccnc3sc4c(c23)CCCC4)CC1.
What is the InChIKey of 4-N-(2-fluorophenyl)-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl)cyclohexane-1,4-diamine?
The InChIKey is GZZOXIRLJOBZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3S/c24-18-6-2-3-7-19(18)26-15-9-11-16(12-10-15)27-20-13-14-25-23-22(20)17-5-1-4-8-21(17)28-23/h2-3,6-7,13-16,26H,1,4-5,8-12H2,(H,25,27).
What are the key properties of 4-N-(2-fluorophenyl)-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl)cyclohexane-1,4-diamine?
4-N-(2-fluorophenyl)-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl)cyclohexane-1,4-diamine has a molecular weight of 395.55 g/mol, XLogP of 6.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-fluorophenyl)-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-yl)cyclohexane-1,4-diamine is sourced from PubChem (CID 59314613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).