N-[3-(6-methyl-3-pyridinyl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

C23H25F3N6OS — CID 58265507

IUPACN-[3-(6-methyl-3-pyridinyl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3ccc(C)nc3)nn1C1CCN(CC(F)(F)F)CC1)CC2
InChIInChI=1S/C23H25F3N6OS/c1-13-3-4-15(11-27-13)19-17-5-6-18-21(34-22(29-18)28-14(2)33)20(17)32(30-19)16-7-9-31(10-8-16)12-23(24,25)26/h3-4,11,16H,5-10,12H2,1-2H3,(H,28,29,33)
InChIKeyHYJOFEZGKTUMOP-UHFFFAOYSA-N
MW490.56 g/mol
LogP4.63
Rot. Bonds4

About N-[3-(6-methyl-3-pyridinyl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

N-[3-(6-methyl-3-pyridinyl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (PubChem CID 58265507) has the molecular formula C23H25F3N6OS and a molecular weight of 490.56 g/mol. Its IUPAC name is N-[3-(6-methyl-3-pyridinyl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.

Molecular Properties

Compound NameN-[3-(6-methyl-3-pyridinyl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
PubChem CID58265507
Molecular FormulaC23H25F3N6OS
Molecular Weight490.56 g/mol
Exact Mass490.18
IUPAC NameN-[3-(6-methyl-3-pyridinyl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3ccc(C)nc3)nn1C1CCN(CC(F)(F)F)CC1)CC2
InChIInChI=1S/C23H25F3N6OS/c1-13-3-4-15(11-27-13)19-17-5-6-18-21(34-22(29-18)28-14(2)33)20(17)32(30-19)16-7-9-31(10-8-16)12-23(24,25)26/h3-4,11,16H,5-10,12H2,1-2H3,(H,28,29,33)
InChIKeyHYJOFEZGKTUMOP-UHFFFAOYSA-N
XLogP4.63
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Ihmt-trk-284
CID 156760472
N-(5-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrazolo[4,5-e][1,3]benzothiazol-2-amine
CID 53387723
N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 156760470
N-[5-[3-(5-fluoro-3-pyridinyl)-1H-indazol-6-yl]-4-methyl-1,3-thiazol-2-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 156760471
N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 156760475
N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]-2-piperidin-4-ylacetamide
CID 156760479
N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]acetamide
CID 156760481
1-methyl-N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 156760483
2-(1-methylpiperidin-4-yl)-N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]acetamide
CID 156760485
2-(4-methylpiperazin-1-yl)-N-[4-methyl-5-(3-pyridin-3-yl-1H-indazol-6-yl)-1,3-thiazol-2-yl]acetamide
CID 156760488
2-methyl-N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]propanamide
CID 156760489
1-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 162424201

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-methyl-3-pyridinyl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The IUPAC name of N-[3-(6-methyl-3-pyridinyl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (CID 58265507) is N-[3-(6-methyl-3-pyridinyl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.
What is the SMILES notation for N-[3-(6-methyl-3-pyridinyl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The canonical SMILES for N-[3-(6-methyl-3-pyridinyl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is CC(=O)Nc1nc2c(s1)-c1c(c(-c3ccc(C)nc3)nn1C1CCN(CC(F)(F)F)CC1)CC2.
What is the InChIKey of N-[3-(6-methyl-3-pyridinyl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The InChIKey is HYJOFEZGKTUMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6OS/c1-13-3-4-15(11-27-13)19-17-5-6-18-21(34-22(29-18)28-14(2)33)20(17)32(30-19)16-7-9-31(10-8-16)12-23(24,25)26/h3-4,11,16H,5-10,12H2,1-2H3,(H,28,29,33).
What are the key properties of N-[3-(6-methyl-3-pyridinyl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
N-[3-(6-methyl-3-pyridinyl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide has a molecular weight of 490.56 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-methyl-3-pyridinyl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is sourced from PubChem (CID 58265507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).