4-[7-acetamido-3-(6-methoxy-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-2-fluoro-N,N-dimethylbenzamide

C25H23FN6O3S — CID 58265791

IUPAC4-[7-acetamido-3-(6-methoxy-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-2-fluoro-N,N-dimethylbenzamide
SMILESCOc1ccc(-c2nn(-c3ccc(C(=O)N(C)C)c(F)c3)c3c2CCc2nc(NC(C)=O)sc2-3)cn1
InChIInChI=1S/C25H23FN6O3S/c1-13(33)28-25-29-19-9-8-17-21(14-5-10-20(35-4)27-12-14)30-32(22(17)23(19)36-25)15-6-7-16(18(26)11-15)24(34)31(2)3/h5-7,10-12H,8-9H2,1-4H3,(H,28,29,33)
InChIKeySYVWBSOMGGVNPG-UHFFFAOYSA-N
MW506.56 g/mol
LogP3.96
Rot. Bonds5

About 4-[7-acetamido-3-(6-methoxy-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-2-fluoro-N,N-dimethylbenzamide

4-[7-acetamido-3-(6-methoxy-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-2-fluoro-N,N-dimethylbenzamide (PubChem CID 58265791) has the molecular formula C25H23FN6O3S and a molecular weight of 506.56 g/mol. Its IUPAC name is 4-[7-acetamido-3-(6-methoxy-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-2-fluoro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[7-acetamido-3-(6-methoxy-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-2-fluoro-N,N-dimethylbenzamide
PubChem CID58265791
Molecular FormulaC25H23FN6O3S
Molecular Weight506.56 g/mol
Exact Mass506.15
IUPAC Name4-[7-acetamido-3-(6-methoxy-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-2-fluoro-N,N-dimethylbenzamide
SMILESCOc1ccc(-c2nn(-c3ccc(C(=O)N(C)C)c(F)c3)c3c2CCc2nc(NC(C)=O)sc2-3)cn1
InChIInChI=1S/C25H23FN6O3S/c1-13(33)28-25-29-19-9-8-17-21(14-5-10-20(35-4)27-12-14)30-32(22(17)23(19)36-25)15-6-7-16(18(26)11-15)24(34)31(2)3/h5-7,10-12H,8-9H2,1-4H3,(H,28,29,33)
InChIKeySYVWBSOMGGVNPG-UHFFFAOYSA-N
XLogP3.96
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[7-acetamido-3-(6-methoxy-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-2-fluoro-N,N-dimethylbenzamide?
The IUPAC name of 4-[7-acetamido-3-(6-methoxy-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-2-fluoro-N,N-dimethylbenzamide (CID 58265791) is 4-[7-acetamido-3-(6-methoxy-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-2-fluoro-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[7-acetamido-3-(6-methoxy-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-2-fluoro-N,N-dimethylbenzamide?
The canonical SMILES for 4-[7-acetamido-3-(6-methoxy-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-2-fluoro-N,N-dimethylbenzamide is COc1ccc(-c2nn(-c3ccc(C(=O)N(C)C)c(F)c3)c3c2CCc2nc(NC(C)=O)sc2-3)cn1.
What is the InChIKey of 4-[7-acetamido-3-(6-methoxy-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-2-fluoro-N,N-dimethylbenzamide?
The InChIKey is SYVWBSOMGGVNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O3S/c1-13(33)28-25-29-19-9-8-17-21(14-5-10-20(35-4)27-12-14)30-32(22(17)23(19)36-25)15-6-7-16(18(26)11-15)24(34)31(2)3/h5-7,10-12H,8-9H2,1-4H3,(H,28,29,33).
What are the key properties of 4-[7-acetamido-3-(6-methoxy-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-2-fluoro-N,N-dimethylbenzamide?
4-[7-acetamido-3-(6-methoxy-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-2-fluoro-N,N-dimethylbenzamide has a molecular weight of 506.56 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-acetamido-3-(6-methoxy-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-2-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 58265791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).