N-[3-pyridin-3-yl-1-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

C25H25N7O3S2 — CID 59255605

IUPACN-[3-pyridin-3-yl-1-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1C1CCN(S(=O)(=O)c3cccnc3)CC1)CC2
InChIInChI=1S/C25H25N7O3S2/c1-16(33)28-25-29-21-7-6-20-22(17-4-2-10-26-14-17)30-32(23(20)24(21)36-25)18-8-12-31(13-9-18)37(34,35)19-5-3-11-27-15-19/h2-5,10-11,14-15,18H,6-9,12-13H2,1H3,(H,28,29,33)
InChIKeyVARBXLKQHXDYMT-UHFFFAOYSA-N
MW535.66 g/mol
LogP3.55
Rot. Bonds5

About N-[3-pyridin-3-yl-1-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

N-[3-pyridin-3-yl-1-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (PubChem CID 59255605) has the molecular formula C25H25N7O3S2 and a molecular weight of 535.66 g/mol. Its IUPAC name is N-[3-pyridin-3-yl-1-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.

Molecular Properties

Compound NameN-[3-pyridin-3-yl-1-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
PubChem CID59255605
Molecular FormulaC25H25N7O3S2
Molecular Weight535.66 g/mol
Exact Mass535.15
IUPAC NameN-[3-pyridin-3-yl-1-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1C1CCN(S(=O)(=O)c3cccnc3)CC1)CC2
InChIInChI=1S/C25H25N7O3S2/c1-16(33)28-25-29-21-7-6-20-22(17-4-2-10-26-14-17)30-32(23(20)24(21)36-25)18-8-12-31(13-9-18)37(34,35)19-5-3-11-27-15-19/h2-5,10-11,14-15,18H,6-9,12-13H2,1H3,(H,28,29,33)
InChIKeyVARBXLKQHXDYMT-UHFFFAOYSA-N
XLogP3.55
TPSA122.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.66
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[1-[4-[4-(dimethylamino)piperidine-1-carbonyl]cyclohexyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 59255600
N-[1-[4-(4-cyclopentylpiperazine-1-carbonyl)cyclohexyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 59255636
4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N-methyl-N-(1-methylpiperidin-4-yl)cyclohexane-1-carboxamide
CID 59255597
N-[1-(4-chlorophenyl)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 58639706
N-[1-[4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 59255908
4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]benzamide
CID 59255921
N-[1-[2-chloro-4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 59255838
N-[1-[(2Z,4E,6Z)-3-bromoocta-2,4,6-trien-4-yl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 89114722
N-[1-(2-methyl-1,3-dihydroisoindol-5-yl)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 59703241
N-[1-[4-(imidazol-1-ylmethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 59703232
4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-methyl-N-(4-pyrrolidin-1-ylcyclohexyl)benzamide
CID 59255607
4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N-[(1R,2R)-2-aminocyclopropyl]-3-chlorobenzamide
CID 59255663

Frequently Asked Questions

What is the IUPAC name of N-[3-pyridin-3-yl-1-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The IUPAC name of N-[3-pyridin-3-yl-1-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (CID 59255605) is N-[3-pyridin-3-yl-1-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.
What is the SMILES notation for N-[3-pyridin-3-yl-1-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The canonical SMILES for N-[3-pyridin-3-yl-1-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is CC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1C1CCN(S(=O)(=O)c3cccnc3)CC1)CC2.
What is the InChIKey of N-[3-pyridin-3-yl-1-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The InChIKey is VARBXLKQHXDYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O3S2/c1-16(33)28-25-29-21-7-6-20-22(17-4-2-10-26-14-17)30-32(23(20)24(21)36-25)18-8-12-31(13-9-18)37(34,35)19-5-3-11-27-15-19/h2-5,10-11,14-15,18H,6-9,12-13H2,1H3,(H,28,29,33).
What are the key properties of N-[3-pyridin-3-yl-1-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
N-[3-pyridin-3-yl-1-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide has a molecular weight of 535.66 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-pyridin-3-yl-1-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is sourced from PubChem (CID 59255605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).