2-[2-fluoro-4-[2-oxo-2-[(5-pyrazolidin-4-yl-1,3-benzothiazol-2-yl)amino]ethyl]phenoxy]pyridine-3-carboxamide

C24H21FN6O3S — CID 164607388

IUPAC2-[2-fluoro-4-[2-oxo-2-[(5-pyrazolidin-4-yl-1,3-benzothiazol-2-yl)amino]ethyl]phenoxy]pyridine-3-carboxamide
SMILESNC(=O)c1cccnc1Oc1ccc(CC(=O)Nc2nc3cc(C4CNNC4)ccc3s2)cc1F
InChIInChI=1S/C24H21FN6O3S/c25-17-8-13(3-5-19(17)34-23-16(22(26)33)2-1-7-27-23)9-21(32)31-24-30-18-10-14(4-6-20(18)35-24)15-11-28-29-12-15/h1-8,10,15,28-29H,9,11-12H2,(H2,26,33)(H,30,31,32)
InChIKeyIBCQKIUPJUXFLF-UHFFFAOYSA-N
MW492.54 g/mol
LogP3.09
Rot. Bonds7

About 2-[2-fluoro-4-[2-oxo-2-[(5-pyrazolidin-4-yl-1,3-benzothiazol-2-yl)amino]ethyl]phenoxy]pyridine-3-carboxamide

2-[2-fluoro-4-[2-oxo-2-[(5-pyrazolidin-4-yl-1,3-benzothiazol-2-yl)amino]ethyl]phenoxy]pyridine-3-carboxamide (PubChem CID 164607388) has the molecular formula C24H21FN6O3S and a molecular weight of 492.54 g/mol. Its IUPAC name is 2-[2-fluoro-4-[2-oxo-2-[(5-pyrazolidin-4-yl-1,3-benzothiazol-2-yl)amino]ethyl]phenoxy]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[2-fluoro-4-[2-oxo-2-[(5-pyrazolidin-4-yl-1,3-benzothiazol-2-yl)amino]ethyl]phenoxy]pyridine-3-carboxamide
PubChem CID164607388
Molecular FormulaC24H21FN6O3S
Molecular Weight492.54 g/mol
Exact Mass492.14
IUPAC Name2-[2-fluoro-4-[2-oxo-2-[(5-pyrazolidin-4-yl-1,3-benzothiazol-2-yl)amino]ethyl]phenoxy]pyridine-3-carboxamide
SMILESNC(=O)c1cccnc1Oc1ccc(CC(=O)Nc2nc3cc(C4CNNC4)ccc3s2)cc1F
InChIInChI=1S/C24H21FN6O3S/c25-17-8-13(3-5-19(17)34-23-16(22(26)33)2-1-7-27-23)9-21(32)31-24-30-18-10-14(4-6-20(18)35-24)15-11-28-29-12-15/h1-8,10,15,28-29H,9,11-12H2,(H2,26,33)(H,30,31,32)
InChIKeyIBCQKIUPJUXFLF-UHFFFAOYSA-N
XLogP3.09
TPSA131.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[2-oxo-2-[(5-pyrazolidin-4-yl-1,3-benzothiazol-2-yl)amino]ethyl]phenoxy]pyridine-3-carboxamide?
The IUPAC name of 2-[2-fluoro-4-[2-oxo-2-[(5-pyrazolidin-4-yl-1,3-benzothiazol-2-yl)amino]ethyl]phenoxy]pyridine-3-carboxamide (CID 164607388) is 2-[2-fluoro-4-[2-oxo-2-[(5-pyrazolidin-4-yl-1,3-benzothiazol-2-yl)amino]ethyl]phenoxy]pyridine-3-carboxamide.
What is the SMILES notation for 2-[2-fluoro-4-[2-oxo-2-[(5-pyrazolidin-4-yl-1,3-benzothiazol-2-yl)amino]ethyl]phenoxy]pyridine-3-carboxamide?
The canonical SMILES for 2-[2-fluoro-4-[2-oxo-2-[(5-pyrazolidin-4-yl-1,3-benzothiazol-2-yl)amino]ethyl]phenoxy]pyridine-3-carboxamide is NC(=O)c1cccnc1Oc1ccc(CC(=O)Nc2nc3cc(C4CNNC4)ccc3s2)cc1F.
What is the InChIKey of 2-[2-fluoro-4-[2-oxo-2-[(5-pyrazolidin-4-yl-1,3-benzothiazol-2-yl)amino]ethyl]phenoxy]pyridine-3-carboxamide?
The InChIKey is IBCQKIUPJUXFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O3S/c25-17-8-13(3-5-19(17)34-23-16(22(26)33)2-1-7-27-23)9-21(32)31-24-30-18-10-14(4-6-20(18)35-24)15-11-28-29-12-15/h1-8,10,15,28-29H,9,11-12H2,(H2,26,33)(H,30,31,32).
What are the key properties of 2-[2-fluoro-4-[2-oxo-2-[(5-pyrazolidin-4-yl-1,3-benzothiazol-2-yl)amino]ethyl]phenoxy]pyridine-3-carboxamide?
2-[2-fluoro-4-[2-oxo-2-[(5-pyrazolidin-4-yl-1,3-benzothiazol-2-yl)amino]ethyl]phenoxy]pyridine-3-carboxamide has a molecular weight of 492.54 g/mol, XLogP of 3.09, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[2-oxo-2-[(5-pyrazolidin-4-yl-1,3-benzothiazol-2-yl)amino]ethyl]phenoxy]pyridine-3-carboxamide is sourced from PubChem (CID 164607388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).