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

C23H20BrN5O2S — CID 24858383

IUPACN-[1-[2-bromo-5-(methoxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESCOCc1ccc(Br)c(-n2nc(-c3cccnc3)c3c2-c2sc(NC(C)=O)nc2CC3)c1
InChIInChI=1S/C23H20BrN5O2S/c1-13(30)26-23-27-18-8-6-16-20(15-4-3-9-25-11-15)28-29(21(16)22(18)32-23)19-10-14(12-31-2)5-7-17(19)24/h3-5,7,9-11H,6,8,12H2,1-2H3,(H,26,27,30)
InChIKeyOYAMZXASFIWYRU-UHFFFAOYSA-N
MW510.42 g/mol
LogP5.02
Rot. Bonds5

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

N-[1-[2-bromo-5-(methoxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (PubChem CID 24858383) has the molecular formula C23H20BrN5O2S and a molecular weight of 510.42 g/mol. Its IUPAC name is N-[1-[2-bromo-5-(methoxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.

Molecular Properties

Compound NameN-[1-[2-bromo-5-(methoxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
PubChem CID24858383
Molecular FormulaC23H20BrN5O2S
Molecular Weight510.42 g/mol
Exact Mass509.05
IUPAC NameN-[1-[2-bromo-5-(methoxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESCOCc1ccc(Br)c(-n2nc(-c3cccnc3)c3c2-c2sc(NC(C)=O)nc2CC3)c1
InChIInChI=1S/C23H20BrN5O2S/c1-13(30)26-23-27-18-8-6-16-20(15-4-3-9-25-11-15)28-29(21(16)22(18)32-23)19-10-14(12-31-2)5-7-17(19)24/h3-5,7,9-11H,6,8,12H2,1-2H3,(H,26,27,30)
InChIKeyOYAMZXASFIWYRU-UHFFFAOYSA-N
XLogP5.02
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.42
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-bromo-5-(methoxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The IUPAC name of N-[1-[2-bromo-5-(methoxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (CID 24858383) is N-[1-[2-bromo-5-(methoxymethyl)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-bromo-5-(methoxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The canonical SMILES for N-[1-[2-bromo-5-(methoxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is COCc1ccc(Br)c(-n2nc(-c3cccnc3)c3c2-c2sc(NC(C)=O)nc2CC3)c1.
What is the InChIKey of N-[1-[2-bromo-5-(methoxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The InChIKey is OYAMZXASFIWYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN5O2S/c1-13(30)26-23-27-18-8-6-16-20(15-4-3-9-25-11-15)28-29(21(16)22(18)32-23)19-10-14(12-31-2)5-7-17(19)24/h3-5,7,9-11H,6,8,12H2,1-2H3,(H,26,27,30).
What are the key properties of N-[1-[2-bromo-5-(methoxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
N-[1-[2-bromo-5-(methoxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide has a molecular weight of 510.42 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-bromo-5-(methoxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is sourced from PubChem (CID 24858383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).