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

C25H17FN4OS — CID 90094989

IUPACN-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyridine-3-carboxamide
SMILESCc1cc(-c2ncc(NC(=O)c3cccnc3)cc2-c2ccc3ncsc3c2)ccc1F
InChIInChI=1S/C25H17FN4OS/c1-15-9-17(4-6-21(15)26)24-20(16-5-7-22-23(10-16)32-14-29-22)11-19(13-28-24)30-25(31)18-3-2-8-27-12-18/h2-14H,1H3,(H,30,31)
InChIKeyHCMARHGQQMVILN-UHFFFAOYSA-N
MW440.50 g/mol
LogP6.12
Rot. Bonds4

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

N-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyridine-3-carboxamide (PubChem CID 90094989) has the molecular formula C25H17FN4OS and a molecular weight of 440.50 g/mol. Its IUPAC name is N-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyridine-3-carboxamide
PubChem CID90094989
Molecular FormulaC25H17FN4OS
Molecular Weight440.50 g/mol
Exact Mass440.11
IUPAC NameN-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyridine-3-carboxamide
SMILESCc1cc(-c2ncc(NC(=O)c3cccnc3)cc2-c2ccc3ncsc3c2)ccc1F
InChIInChI=1S/C25H17FN4OS/c1-15-9-17(4-6-21(15)26)24-20(16-5-7-22-23(10-16)32-14-29-22)11-19(13-28-24)30-25(31)18-3-2-8-27-12-18/h2-14H,1H3,(H,30,31)
InChIKeyHCMARHGQQMVILN-UHFFFAOYSA-N
XLogP6.12
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyridine-3-carboxamide?
The IUPAC name of N-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyridine-3-carboxamide (CID 90094989) is N-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyridine-3-carboxamide?
The canonical SMILES for N-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyridine-3-carboxamide is Cc1cc(-c2ncc(NC(=O)c3cccnc3)cc2-c2ccc3ncsc3c2)ccc1F.
What is the InChIKey of N-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyridine-3-carboxamide?
The InChIKey is HCMARHGQQMVILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN4OS/c1-15-9-17(4-6-21(15)26)24-20(16-5-7-22-23(10-16)32-14-29-22)11-19(13-28-24)30-25(31)18-3-2-8-27-12-18/h2-14H,1H3,(H,30,31).
What are the key properties of N-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyridine-3-carboxamide?
N-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyridine-3-carboxamide has a molecular weight of 440.50 g/mol, XLogP of 6.12, 4 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]pyridine-3-carboxamide is sourced from PubChem (CID 90094989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).