N-[1-[2-fluoro-3-(hydroxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

C22H18FN5O2S — CID 59011276

IUPACN-[1-[2-fluoro-3-(hydroxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1cccc(CO)c1F)CC2
InChIInChI=1S/C22H18FN5O2S/c1-12(30)25-22-26-16-8-7-15-19(13-5-3-9-24-10-13)27-28(20(15)21(16)31-22)17-6-2-4-14(11-29)18(17)23/h2-6,9-10,29H,7-8,11H2,1H3,(H,25,26,30)
InChIKeyONLJOMNWEBNEBG-UHFFFAOYSA-N
MW435.48 g/mol
LogP3.75
Rot. Bonds4

About N-[1-[2-fluoro-3-(hydroxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

N-[1-[2-fluoro-3-(hydroxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (PubChem CID 59011276) has the molecular formula C22H18FN5O2S and a molecular weight of 435.48 g/mol. Its IUPAC name is N-[1-[2-fluoro-3-(hydroxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.

Molecular Properties

Compound NameN-[1-[2-fluoro-3-(hydroxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
PubChem CID59011276
Molecular FormulaC22H18FN5O2S
Molecular Weight435.48 g/mol
Exact Mass435.12
IUPAC NameN-[1-[2-fluoro-3-(hydroxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1cccc(CO)c1F)CC2
InChIInChI=1S/C22H18FN5O2S/c1-12(30)25-22-26-16-8-7-15-19(13-5-3-9-24-10-13)27-28(20(15)21(16)31-22)17-6-2-4-14(11-29)18(17)23/h2-6,9-10,29H,7-8,11H2,1H3,(H,25,26,30)
InChIKeyONLJOMNWEBNEBG-UHFFFAOYSA-N
XLogP3.75
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-fluoro-3-(hydroxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The IUPAC name of N-[1-[2-fluoro-3-(hydroxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (CID 59011276) is N-[1-[2-fluoro-3-(hydroxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.
What is the SMILES notation for N-[1-[2-fluoro-3-(hydroxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The canonical SMILES for N-[1-[2-fluoro-3-(hydroxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is CC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1cccc(CO)c1F)CC2.
What is the InChIKey of N-[1-[2-fluoro-3-(hydroxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The InChIKey is ONLJOMNWEBNEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O2S/c1-12(30)25-22-26-16-8-7-15-19(13-5-3-9-24-10-13)27-28(20(15)21(16)31-22)17-6-2-4-14(11-29)18(17)23/h2-6,9-10,29H,7-8,11H2,1H3,(H,25,26,30).
What are the key properties of N-[1-[2-fluoro-3-(hydroxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
N-[1-[2-fluoro-3-(hydroxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide has a molecular weight of 435.48 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-fluoro-3-(hydroxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is sourced from PubChem (CID 59011276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).