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

C24H22FN5O4S — CID 163870867

IUPACmethyl N-[1-[2-fluoro-4-(methoxymethoxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate
SMILESCOCOCc1ccc(-n2nc(-c3cccnc3)c3c2-c2sc(NC(=O)OC)nc2CC3)c(F)c1
InChIInChI=1S/C24H22FN5O4S/c1-32-13-34-12-14-5-8-19(17(25)10-14)30-21-16(20(29-30)15-4-3-9-26-11-15)6-7-18-22(21)35-23(27-18)28-24(31)33-2/h3-5,8-11H,6-7,12-13H2,1-2H3,(H,27,28,31)
InChIKeyPKRALBYOUDABHS-UHFFFAOYSA-N
MW495.54 g/mol
LogP4.59
Rot. Bonds7

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

methyl N-[1-[2-fluoro-4-(methoxymethoxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate (PubChem CID 163870867) has the molecular formula C24H22FN5O4S and a molecular weight of 495.54 g/mol. Its IUPAC name is methyl N-[1-[2-fluoro-4-(methoxymethoxymethyl)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-4-(methoxymethoxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate
PubChem CID163870867
Molecular FormulaC24H22FN5O4S
Molecular Weight495.54 g/mol
Exact Mass495.14
IUPAC Namemethyl N-[1-[2-fluoro-4-(methoxymethoxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate
SMILESCOCOCc1ccc(-n2nc(-c3cccnc3)c3c2-c2sc(NC(=O)OC)nc2CC3)c(F)c1
InChIInChI=1S/C24H22FN5O4S/c1-32-13-34-12-14-5-8-19(17(25)10-14)30-21-16(20(29-30)15-4-3-9-26-11-15)6-7-18-22(21)35-23(27-18)28-24(31)33-2/h3-5,8-11H,6-7,12-13H2,1-2H3,(H,27,28,31)
InChIKeyPKRALBYOUDABHS-UHFFFAOYSA-N
XLogP4.59
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-fluoro-4-(methoxymethoxymethyl)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-4-(methoxymethoxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate (CID 163870867) is methyl N-[1-[2-fluoro-4-(methoxymethoxymethyl)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-4-(methoxymethoxymethyl)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-4-(methoxymethoxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate is COCOCc1ccc(-n2nc(-c3cccnc3)c3c2-c2sc(NC(=O)OC)nc2CC3)c(F)c1.
What is the InChIKey of methyl N-[1-[2-fluoro-4-(methoxymethoxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?
The InChIKey is PKRALBYOUDABHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O4S/c1-32-13-34-12-14-5-8-19(17(25)10-14)30-21-16(20(29-30)15-4-3-9-26-11-15)6-7-18-22(21)35-23(27-18)28-24(31)33-2/h3-5,8-11H,6-7,12-13H2,1-2H3,(H,27,28,31).
What are the key properties of methyl N-[1-[2-fluoro-4-(methoxymethoxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?
methyl N-[1-[2-fluoro-4-(methoxymethoxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate has a molecular weight of 495.54 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-fluoro-4-(methoxymethoxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate is sourced from PubChem (CID 163870867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).