4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-(fluoromethoxy)-N,N-dimethylbenzamide

C25H23FN6O3S — CID 24858061

IUPAC4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-(fluoromethoxy)-N,N-dimethylbenzamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)N(C)C)cc1OCF)CC2
InChIInChI=1S/C25H23FN6O3S/c1-14(33)28-25-29-18-8-7-17-21(16-5-4-10-27-12-16)30-32(22(17)23(18)36-25)19-9-6-15(24(34)31(2)3)11-20(19)35-13-26/h4-6,9-12H,7-8,13H2,1-3H3,(H,28,29,33)
InChIKeyYCBYTZATWSPWOH-UHFFFAOYSA-N
MW506.56 g/mol
LogP4.12
Rot. Bonds6

About 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-(fluoromethoxy)-N,N-dimethylbenzamide

4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-(fluoromethoxy)-N,N-dimethylbenzamide (PubChem CID 24858061) has the molecular formula C25H23FN6O3S and a molecular weight of 506.56 g/mol. Its IUPAC name is 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-(fluoromethoxy)-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-(fluoromethoxy)-N,N-dimethylbenzamide
PubChem CID24858061
Molecular FormulaC25H23FN6O3S
Molecular Weight506.56 g/mol
Exact Mass506.15
IUPAC Name4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-(fluoromethoxy)-N,N-dimethylbenzamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)N(C)C)cc1OCF)CC2
InChIInChI=1S/C25H23FN6O3S/c1-14(33)28-25-29-18-8-7-17-21(16-5-4-10-27-12-16)30-32(22(17)23(18)36-25)19-9-6-15(24(34)31(2)3)11-20(19)35-13-26/h4-6,9-12H,7-8,13H2,1-3H3,(H,28,29,33)
InChIKeyYCBYTZATWSPWOH-UHFFFAOYSA-N
XLogP4.12
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-methoxy-N,N-dimethyl-4-[[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]amino]benzamide
CID 68290592
3-[2-(1H-indazol-5-ylamino)-2-oxoethoxy]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
CID 56599104
US8735386, III-105
CID 68059766
3-methoxy-N,N-dimethyl-4-[[8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]benzamide
CID 89708903
N-(7-(N-ethylacetamido)-4-methoxybenzo[d]thiazol-2-yl)-4-(1H-pyrazol-1-yl)benzamide
CID 49797749
N-(7-(N-ethylacetamido)-4-methoxybenzo[d]thiazol-2-yl)-4-(1H-tetrazol-1-yl)benzamide
CID 49797750
N-(4-(2-fluoro-3-methoxyphenyl)thiazol-2-yl)-4-(pyrimidin-4-ylamino)benzamide
CID 11604181
US8735386, III-108
CID 68059771
N-(2-(1H-pyrazol-1-yl)ethyl)-N-(4-fluorobenzo[d]thiazol-2-yl)-3-methoxybenzamide
CID 30868505
3-(4-fluorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide
CID 155515465
4-fluoro-N-(7-methoxy-4-phenyl-thiazolo[5,4-c]pyridin-2-yl)-benzamide
CID 11494627
4-Fluoro-N-[4-methoxy-7-(methyl-pyridin-2-ylmethyl-amino)-benzothiazol-2-yl]-benzamide
CID 22736983

Frequently Asked Questions

What is the IUPAC name of 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-(fluoromethoxy)-N,N-dimethylbenzamide?
The IUPAC name of 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-(fluoromethoxy)-N,N-dimethylbenzamide (CID 24858061) is 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-(fluoromethoxy)-N,N-dimethylbenzamide.
What is the SMILES notation for 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-(fluoromethoxy)-N,N-dimethylbenzamide?
The canonical SMILES for 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-(fluoromethoxy)-N,N-dimethylbenzamide is CC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)N(C)C)cc1OCF)CC2.
What is the InChIKey of 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-(fluoromethoxy)-N,N-dimethylbenzamide?
The InChIKey is YCBYTZATWSPWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O3S/c1-14(33)28-25-29-18-8-7-17-21(16-5-4-10-27-12-16)30-32(22(17)23(18)36-25)19-9-6-15(24(34)31(2)3)11-20(19)35-13-26/h4-6,9-12H,7-8,13H2,1-3H3,(H,28,29,33).
What are the key properties of 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-(fluoromethoxy)-N,N-dimethylbenzamide?
4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-(fluoromethoxy)-N,N-dimethylbenzamide has a molecular weight of 506.56 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-(fluoromethoxy)-N,N-dimethylbenzamide is sourced from PubChem (CID 24858061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).