2-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]-N-methyl-N-phenylacetamide

C30H26N6O2S — CID 59255972

IUPAC2-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]-N-methyl-N-phenylacetamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(CC(=O)N(C)c3ccccc3)cc1)CC2
InChIInChI=1S/C30H26N6O2S/c1-19(37)32-30-33-25-15-14-24-27(21-7-6-16-31-18-21)34-36(28(24)29(25)39-30)23-12-10-20(11-13-23)17-26(38)35(2)22-8-4-3-5-9-22/h3-13,16,18H,14-15,17H2,1-2H3,(H,32,33,37)
InChIKeyULSTVPABFNPPOF-UHFFFAOYSA-N
MW534.65 g/mol
LogP5.32
Rot. Bonds6

About 2-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]-N-methyl-N-phenylacetamide

2-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]-N-methyl-N-phenylacetamide (PubChem CID 59255972) has the molecular formula C30H26N6O2S and a molecular weight of 534.65 g/mol. Its IUPAC name is 2-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]-N-methyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]-N-methyl-N-phenylacetamide
PubChem CID59255972
Molecular FormulaC30H26N6O2S
Molecular Weight534.65 g/mol
Exact Mass534.18
IUPAC Name2-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]-N-methyl-N-phenylacetamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(CC(=O)N(C)c3ccccc3)cc1)CC2
InChIInChI=1S/C30H26N6O2S/c1-19(37)32-30-33-25-15-14-24-27(21-7-6-16-31-18-21)34-36(28(24)29(25)39-30)23-12-10-20(11-13-23)17-26(38)35(2)22-8-4-3-5-9-22/h3-13,16,18H,14-15,17H2,1-2H3,(H,32,33,37)
InChIKeyULSTVPABFNPPOF-UHFFFAOYSA-N
XLogP5.32
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.65
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]-N-methyl-N-phenylacetamide?
The IUPAC name of 2-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]-N-methyl-N-phenylacetamide (CID 59255972) is 2-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]-N-methyl-N-phenylacetamide.
What is the SMILES notation for 2-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]-N-methyl-N-phenylacetamide?
The canonical SMILES for 2-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]-N-methyl-N-phenylacetamide is CC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(CC(=O)N(C)c3ccccc3)cc1)CC2.
What is the InChIKey of 2-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]-N-methyl-N-phenylacetamide?
The InChIKey is ULSTVPABFNPPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N6O2S/c1-19(37)32-30-33-25-15-14-24-27(21-7-6-16-31-18-21)34-36(28(24)29(25)39-30)23-12-10-20(11-13-23)17-26(38)35(2)22-8-4-3-5-9-22/h3-13,16,18H,14-15,17H2,1-2H3,(H,32,33,37).
What are the key properties of 2-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]-N-methyl-N-phenylacetamide?
2-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]-N-methyl-N-phenylacetamide has a molecular weight of 534.65 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]-N-methyl-N-phenylacetamide is sourced from PubChem (CID 59255972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).