2-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide

C21H15FN4O3S — CID 137419170

IUPAC2-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide
SMILESNC(=O)c1cccnc1Oc1ccc(CC(=O)Nc2nc3ccccc3s2)cc1F
InChIInChI=1S/C21H15FN4O3S/c22-14-10-12(7-8-16(14)29-20-13(19(23)28)4-3-9-24-20)11-18(27)26-21-25-15-5-1-2-6-17(15)30-21/h1-10H,11H2,(H2,23,28)(H,25,26,27)
InChIKeyNMDVLMINCZSFTA-UHFFFAOYSA-N
MW422.44 g/mol
LogP3.90
Rot. Bonds6

About 2-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide

2-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide (PubChem CID 137419170) has the molecular formula C21H15FN4O3S and a molecular weight of 422.44 g/mol. Its IUPAC name is 2-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide
PubChem CID137419170
Molecular FormulaC21H15FN4O3S
Molecular Weight422.44 g/mol
Exact Mass422.08
IUPAC Name2-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide
SMILESNC(=O)c1cccnc1Oc1ccc(CC(=O)Nc2nc3ccccc3s2)cc1F
InChIInChI=1S/C21H15FN4O3S/c22-14-10-12(7-8-16(14)29-20-13(19(23)28)4-3-9-24-20)11-18(27)26-21-25-15-5-1-2-6-17(15)30-21/h1-10H,11H2,(H2,23,28)(H,25,26,27)
InChIKeyNMDVLMINCZSFTA-UHFFFAOYSA-N
XLogP3.90
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide?
The IUPAC name of 2-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide (CID 137419170) is 2-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide.
What is the SMILES notation for 2-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide?
The canonical SMILES for 2-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide is NC(=O)c1cccnc1Oc1ccc(CC(=O)Nc2nc3ccccc3s2)cc1F.
What is the InChIKey of 2-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide?
The InChIKey is NMDVLMINCZSFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN4O3S/c22-14-10-12(7-8-16(14)29-20-13(19(23)28)4-3-9-24-20)11-18(27)26-21-25-15-5-1-2-6-17(15)30-21/h1-10H,11H2,(H2,23,28)(H,25,26,27).
What are the key properties of 2-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide?
2-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide has a molecular weight of 422.44 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide is sourced from PubChem (CID 137419170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).