5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(6-methoxy-3-pyridinyl)methyl]pyridin-3-amine

C26H21FN4OS — CID 90094974

IUPAC5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(6-methoxy-3-pyridinyl)methyl]pyridin-3-amine
SMILESCOc1ccc(CNc2cnc(-c3ccc(F)c(C)c3)c(-c3ccc4ncsc4c3)c2)cn1
InChIInChI=1S/C26H21FN4OS/c1-16-9-19(4-6-22(16)27)26-21(18-5-7-23-24(10-18)33-15-31-23)11-20(14-30-26)28-12-17-3-8-25(32-2)29-13-17/h3-11,13-15,28H,12H2,1-2H3
InChIKeyXEDNWCPVPYCEHW-UHFFFAOYSA-N
MW456.55 g/mol
LogP6.49
Rot. Bonds6

About 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(6-methoxy-3-pyridinyl)methyl]pyridin-3-amine

5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(6-methoxy-3-pyridinyl)methyl]pyridin-3-amine (PubChem CID 90094974) has the molecular formula C26H21FN4OS and a molecular weight of 456.55 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(6-methoxy-3-pyridinyl)methyl]pyridin-3-amine.

Molecular Properties

Compound Name5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(6-methoxy-3-pyridinyl)methyl]pyridin-3-amine
PubChem CID90094974
Molecular FormulaC26H21FN4OS
Molecular Weight456.55 g/mol
Exact Mass456.14
IUPAC Name5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(6-methoxy-3-pyridinyl)methyl]pyridin-3-amine
SMILESCOc1ccc(CNc2cnc(-c3ccc(F)c(C)c3)c(-c3ccc4ncsc4c3)c2)cn1
InChIInChI=1S/C26H21FN4OS/c1-16-9-19(4-6-22(16)27)26-21(18-5-7-23-24(10-18)33-15-31-23)11-20(14-30-26)28-12-17-3-8-25(32-2)29-13-17/h3-11,13-15,28H,12H2,1-2H3
InChIKeyXEDNWCPVPYCEHW-UHFFFAOYSA-N
XLogP6.49
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(6-methoxy-3-pyridinyl)methyl]pyridin-3-amine 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 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(6-methoxy-3-pyridinyl)methyl]pyridin-3-amine?
The IUPAC name of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(6-methoxy-3-pyridinyl)methyl]pyridin-3-amine (CID 90094974) is 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(6-methoxy-3-pyridinyl)methyl]pyridin-3-amine.
What is the SMILES notation for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(6-methoxy-3-pyridinyl)methyl]pyridin-3-amine?
The canonical SMILES for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(6-methoxy-3-pyridinyl)methyl]pyridin-3-amine is COc1ccc(CNc2cnc(-c3ccc(F)c(C)c3)c(-c3ccc4ncsc4c3)c2)cn1.
What is the InChIKey of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(6-methoxy-3-pyridinyl)methyl]pyridin-3-amine?
The InChIKey is XEDNWCPVPYCEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4OS/c1-16-9-19(4-6-22(16)27)26-21(18-5-7-23-24(10-18)33-15-31-23)11-20(14-30-26)28-12-17-3-8-25(32-2)29-13-17/h3-11,13-15,28H,12H2,1-2H3.
What are the key properties of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(6-methoxy-3-pyridinyl)methyl]pyridin-3-amine?
5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(6-methoxy-3-pyridinyl)methyl]pyridin-3-amine has a molecular weight of 456.55 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(6-methoxy-3-pyridinyl)methyl]pyridin-3-amine is sourced from PubChem (CID 90094974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).