4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N,N-dimethyl-3-(trifluoromethoxy)benzamide

C25H21F3N6O3S — CID 24858059

IUPAC4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N,N-dimethyl-3-(trifluoromethoxy)benzamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)N(C)C)cc1OC(F)(F)F)CC2
InChIInChI=1S/C25H21F3N6O3S/c1-13(35)30-24-31-17-8-7-16-20(15-5-4-10-29-12-15)32-34(21(16)22(17)38-24)18-9-6-14(23(36)33(2)3)11-19(18)37-25(26,27)28/h4-6,9-12H,7-8H2,1-3H3,(H,30,31,35)
InChIKeyMUQPIQDVLHSHHD-UHFFFAOYSA-N
MW542.54 g/mol
LogP4.72
Rot. Bonds5

About 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N,N-dimethyl-3-(trifluoromethoxy)benzamide

4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N,N-dimethyl-3-(trifluoromethoxy)benzamide (PubChem CID 24858059) has the molecular formula C25H21F3N6O3S and a molecular weight of 542.54 g/mol. Its IUPAC name is 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N,N-dimethyl-3-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N,N-dimethyl-3-(trifluoromethoxy)benzamide
PubChem CID24858059
Molecular FormulaC25H21F3N6O3S
Molecular Weight542.54 g/mol
Exact Mass542.13
IUPAC Name4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N,N-dimethyl-3-(trifluoromethoxy)benzamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)N(C)C)cc1OC(F)(F)F)CC2
InChIInChI=1S/C25H21F3N6O3S/c1-13(35)30-24-31-17-8-7-16-20(15-5-4-10-29-12-15)32-34(21(16)22(17)38-24)18-9-6-14(23(36)33(2)3)11-19(18)37-25(26,27)28/h4-6,9-12H,7-8H2,1-3H3,(H,30,31,35)
InChIKeyMUQPIQDVLHSHHD-UHFFFAOYSA-N
XLogP4.72
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.54
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N,N-dimethyl-3-(trifluoromethoxy)benzamide with MolForge

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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)-N,N-dimethyl-3-(trifluoromethoxy)benzamide?
The IUPAC name of 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N,N-dimethyl-3-(trifluoromethoxy)benzamide (CID 24858059) is 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N,N-dimethyl-3-(trifluoromethoxy)benzamide.
What is the SMILES notation for 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N,N-dimethyl-3-(trifluoromethoxy)benzamide?
The canonical SMILES for 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N,N-dimethyl-3-(trifluoromethoxy)benzamide is CC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)N(C)C)cc1OC(F)(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)-N,N-dimethyl-3-(trifluoromethoxy)benzamide?
The InChIKey is MUQPIQDVLHSHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N6O3S/c1-13(35)30-24-31-17-8-7-16-20(15-5-4-10-29-12-15)32-34(21(16)22(17)38-24)18-9-6-14(23(36)33(2)3)11-19(18)37-25(26,27)28/h4-6,9-12H,7-8H2,1-3H3,(H,30,31,35).
What are the key properties of 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N,N-dimethyl-3-(trifluoromethoxy)benzamide?
4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N,N-dimethyl-3-(trifluoromethoxy)benzamide has a molecular weight of 542.54 g/mol, XLogP of 4.72, 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-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N,N-dimethyl-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 24858059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).