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

C25H22F2N6O3S — CID 24858060

IUPAC4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-(difluoromethoxy)-N,N-dimethylbenzamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)N(C)C)cc1OC(F)F)CC2
InChIInChI=1S/C25H22F2N6O3S/c1-13(34)29-25-30-17-8-7-16-20(15-5-4-10-28-12-15)31-33(21(16)22(17)37-25)18-9-6-14(23(35)32(2)3)11-19(18)36-24(26)27/h4-6,9-12,24H,7-8H2,1-3H3,(H,29,30,34)
InChIKeyLAVHPYZFEHXCDU-UHFFFAOYSA-N
MW524.55 g/mol
LogP4.42
Rot. Bonds6

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

4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-(difluoromethoxy)-N,N-dimethylbenzamide (PubChem CID 24858060) has the molecular formula C25H22F2N6O3S and a molecular weight of 524.55 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-(difluoromethoxy)-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-(difluoromethoxy)-N,N-dimethylbenzamide
PubChem CID24858060
Molecular FormulaC25H22F2N6O3S
Molecular Weight524.55 g/mol
Exact Mass524.14
IUPAC Name4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-(difluoromethoxy)-N,N-dimethylbenzamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)N(C)C)cc1OC(F)F)CC2
InChIInChI=1S/C25H22F2N6O3S/c1-13(34)29-25-30-17-8-7-16-20(15-5-4-10-28-12-15)31-33(21(16)22(17)37-25)18-9-6-14(23(35)32(2)3)11-19(18)36-24(26)27/h4-6,9-12,24H,7-8H2,1-3H3,(H,29,30,34)
InChIKeyLAVHPYZFEHXCDU-UHFFFAOYSA-N
XLogP4.42
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.55
LogP ≤ 54.42
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-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-(difluoromethoxy)-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-(difluoromethoxy)-N,N-dimethylbenzamide (CID 24858060) is 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-(difluoromethoxy)-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-(difluoromethoxy)-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-(difluoromethoxy)-N,N-dimethylbenzamide is CC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)N(C)C)cc1OC(F)F)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-(difluoromethoxy)-N,N-dimethylbenzamide?
The InChIKey is LAVHPYZFEHXCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N6O3S/c1-13(34)29-25-30-17-8-7-16-20(15-5-4-10-28-12-15)31-33(21(16)22(17)37-25)18-9-6-14(23(35)32(2)3)11-19(18)36-24(26)27/h4-6,9-12,24H,7-8H2,1-3H3,(H,29,30,34).
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-(difluoromethoxy)-N,N-dimethylbenzamide?
4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-(difluoromethoxy)-N,N-dimethylbenzamide has a molecular weight of 524.55 g/mol, XLogP of 4.42, 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-(difluoromethoxy)-N,N-dimethylbenzamide is sourced from PubChem (CID 24858060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).