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

C23H20FN5O2S — CID 143550871

IUPACethyl N-[3-fluoro-4-(7-methyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(-n2nc(-c3cccnc3)c3c2-c2sc(C)nc2CC3)c(F)c1
InChIInChI=1S/C23H20FN5O2S/c1-3-31-23(30)27-15-6-9-19(17(24)11-15)29-21-16(7-8-18-22(21)32-13(2)26-18)20(28-29)14-5-4-10-25-12-14/h4-6,9-12H,3,7-8H2,1-2H3,(H,27,30)
InChIKeyQIXKQCFDYIOJRC-UHFFFAOYSA-N
MW449.51 g/mol
LogP5.17
Rot. Bonds4

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

ethyl N-[3-fluoro-4-(7-methyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]carbamate (PubChem CID 143550871) has the molecular formula C23H20FN5O2S and a molecular weight of 449.51 g/mol. Its IUPAC name is ethyl N-[3-fluoro-4-(7-methyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-fluoro-4-(7-methyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]carbamate
PubChem CID143550871
Molecular FormulaC23H20FN5O2S
Molecular Weight449.51 g/mol
Exact Mass449.13
IUPAC Nameethyl N-[3-fluoro-4-(7-methyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(-n2nc(-c3cccnc3)c3c2-c2sc(C)nc2CC3)c(F)c1
InChIInChI=1S/C23H20FN5O2S/c1-3-31-23(30)27-15-6-9-19(17(24)11-15)29-21-16(7-8-18-22(21)32-13(2)26-18)20(28-29)14-5-4-10-25-12-14/h4-6,9-12H,3,7-8H2,1-2H3,(H,27,30)
InChIKeyQIXKQCFDYIOJRC-UHFFFAOYSA-N
XLogP5.17
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

but-2-ynyl N-[[3-(4-cyclohexyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate
CID 46889242
methyl N-[1-[4-[1-(dimethylamino)cyclopropyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;dihydrochloride
CID 171358033
N-[1-[2-fluoro-4-[(1-methylpyrrolidin-2-ylidene)amino]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 44226055
N-[1-[3,5-difluoro-4-[(E)-2-methoxyethoxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 58265504
N-[1-[2,3-difluoro-4-[(E)-2-methoxyethoxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 58265568
N-[1-(2-fluorophenyl)-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 58265617
ethyl N-[1-[4-[1-(dimethylamino)cyclopropyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate
CID 58265627
N-[1-(4-amino-2-fluorophenyl)-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 58265681
methyl N-[1-[4-fluoro-3-(morpholin-4-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate
CID 58265697
N-[3-(5-fluoro-3-pyridinyl)-1-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 58265760
N-[3-(6-methylpyridin-3-yl)-1-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide
CID 58265788
N-[1-(4-amino-2-fluorophenyl)-3-pyrazin-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 58639699

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-fluoro-4-(7-methyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]carbamate?
The IUPAC name of ethyl N-[3-fluoro-4-(7-methyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]carbamate (CID 143550871) is ethyl N-[3-fluoro-4-(7-methyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]carbamate.
What is the SMILES notation for ethyl N-[3-fluoro-4-(7-methyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]carbamate?
The canonical SMILES for ethyl N-[3-fluoro-4-(7-methyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]carbamate is CCOC(=O)Nc1ccc(-n2nc(-c3cccnc3)c3c2-c2sc(C)nc2CC3)c(F)c1.
What is the InChIKey of ethyl N-[3-fluoro-4-(7-methyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]carbamate?
The InChIKey is QIXKQCFDYIOJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O2S/c1-3-31-23(30)27-15-6-9-19(17(24)11-15)29-21-16(7-8-18-22(21)32-13(2)26-18)20(28-29)14-5-4-10-25-12-14/h4-6,9-12H,3,7-8H2,1-2H3,(H,27,30).
What are the key properties of ethyl N-[3-fluoro-4-(7-methyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]carbamate?
ethyl N-[3-fluoro-4-(7-methyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]carbamate has a molecular weight of 449.51 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-fluoro-4-(7-methyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]carbamate is sourced from PubChem (CID 143550871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).