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

C28H23FN4OS — CID 90094785

IUPACN-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-pyridin-4-ylbutanamide
SMILESCc1cc(-c2ncc(NC(=O)CCCc3ccncc3)cc2-c2ccc3ncsc3c2)ccc1F
InChIInChI=1S/C28H23FN4OS/c1-18-13-21(5-7-24(18)29)28-23(20-6-8-25-26(14-20)35-17-32-25)15-22(16-31-28)33-27(34)4-2-3-19-9-11-30-12-10-19/h5-17H,2-4H2,1H3,(H,33,34)
InChIKeyIQBOXBYSIGPMAX-UHFFFAOYSA-N
MW482.58 g/mol
LogP6.83
Rot. Bonds7

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

N-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-pyridin-4-ylbutanamide (PubChem CID 90094785) has the molecular formula C28H23FN4OS and a molecular weight of 482.58 g/mol. Its IUPAC name is N-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-pyridin-4-ylbutanamide.

Molecular Properties

Compound NameN-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-pyridin-4-ylbutanamide
PubChem CID90094785
Molecular FormulaC28H23FN4OS
Molecular Weight482.58 g/mol
Exact Mass482.16
IUPAC NameN-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-pyridin-4-ylbutanamide
SMILESCc1cc(-c2ncc(NC(=O)CCCc3ccncc3)cc2-c2ccc3ncsc3c2)ccc1F
InChIInChI=1S/C28H23FN4OS/c1-18-13-21(5-7-24(18)29)28-23(20-6-8-25-26(14-20)35-17-32-25)15-22(16-31-28)33-27(34)4-2-3-19-9-11-30-12-10-19/h5-17H,2-4H2,1H3,(H,33,34)
InChIKeyIQBOXBYSIGPMAX-UHFFFAOYSA-N
XLogP6.83
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-pyridin-4-ylbutanamide 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 N-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-pyridin-4-ylbutanamide?
The IUPAC name of N-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-pyridin-4-ylbutanamide (CID 90094785) is N-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-pyridin-4-ylbutanamide.
What is the SMILES notation for N-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-pyridin-4-ylbutanamide?
The canonical SMILES for N-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-pyridin-4-ylbutanamide is Cc1cc(-c2ncc(NC(=O)CCCc3ccncc3)cc2-c2ccc3ncsc3c2)ccc1F.
What is the InChIKey of N-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-pyridin-4-ylbutanamide?
The InChIKey is IQBOXBYSIGPMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4OS/c1-18-13-21(5-7-24(18)29)28-23(20-6-8-25-26(14-20)35-17-32-25)15-22(16-31-28)33-27(34)4-2-3-19-9-11-30-12-10-19/h5-17H,2-4H2,1H3,(H,33,34).
What are the key properties of N-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-pyridin-4-ylbutanamide?
N-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-pyridin-4-ylbutanamide has a molecular weight of 482.58 g/mol, XLogP of 6.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-pyridin-4-ylbutanamide is sourced from PubChem (CID 90094785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).