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

C22H18FN5O3S — CID 59011249

IUPACmethyl N-[1-[2-fluoro-5-(hydroxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate
SMILESCOC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1cc(CO)ccc1F)CC2
InChIInChI=1S/C22H18FN5O3S/c1-31-22(30)26-21-25-16-7-5-14-18(13-3-2-8-24-10-13)27-28(19(14)20(16)32-21)17-9-12(11-29)4-6-15(17)23/h2-4,6,8-10,29H,5,7,11H2,1H3,(H,25,26,30)
InChIKeyCGWDNBZBUXPNGH-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.97
Rot. Bonds4

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

methyl N-[1-[2-fluoro-5-(hydroxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate (PubChem CID 59011249) has the molecular formula C22H18FN5O3S and a molecular weight of 451.48 g/mol. Its IUPAC name is methyl N-[1-[2-fluoro-5-(hydroxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[2-fluoro-5-(hydroxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate
PubChem CID59011249
Molecular FormulaC22H18FN5O3S
Molecular Weight451.48 g/mol
Exact Mass451.11
IUPAC Namemethyl N-[1-[2-fluoro-5-(hydroxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate
SMILESCOC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1cc(CO)ccc1F)CC2
InChIInChI=1S/C22H18FN5O3S/c1-31-22(30)26-21-25-16-7-5-14-18(13-3-2-8-24-10-13)27-28(19(14)20(16)32-21)17-9-12(11-29)4-6-15(17)23/h2-4,6,8-10,29H,5,7,11H2,1H3,(H,25,26,30)
InChIKeyCGWDNBZBUXPNGH-UHFFFAOYSA-N
XLogP3.97
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-fluoro-5-(hydroxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?
The IUPAC name of methyl N-[1-[2-fluoro-5-(hydroxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate (CID 59011249) is methyl N-[1-[2-fluoro-5-(hydroxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate.
What is the SMILES notation for methyl N-[1-[2-fluoro-5-(hydroxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?
The canonical SMILES for methyl N-[1-[2-fluoro-5-(hydroxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate is COC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1cc(CO)ccc1F)CC2.
What is the InChIKey of methyl N-[1-[2-fluoro-5-(hydroxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?
The InChIKey is CGWDNBZBUXPNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O3S/c1-31-22(30)26-21-25-16-7-5-14-18(13-3-2-8-24-10-13)27-28(19(14)20(16)32-21)17-9-12(11-29)4-6-15(17)23/h2-4,6,8-10,29H,5,7,11H2,1H3,(H,25,26,30).
What are the key properties of methyl N-[1-[2-fluoro-5-(hydroxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?
methyl N-[1-[2-fluoro-5-(hydroxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate has a molecular weight of 451.48 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-fluoro-5-(hydroxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate is sourced from PubChem (CID 59011249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).