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

C24H24N6OS — CID 87688270

IUPACN-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESCCNc1ccc(-c2nn(-c3ccccc3C)c3c2CCc2nc(NC(C)=O)sc2-3)cn1
InChIInChI=1S/C24H24N6OS/c1-4-25-20-12-9-16(13-26-20)21-17-10-11-18-23(32-24(28-18)27-15(3)31)22(17)30(29-21)19-8-6-5-7-14(19)2/h5-9,12-13H,4,10-11H2,1-3H3,(H,25,26)(H,27,28,31)
InChIKeyCFCDRPSMTFDOHT-UHFFFAOYSA-N
MW444.56 g/mol
LogP4.86
Rot. Bonds5

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

N-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (PubChem CID 87688270) has the molecular formula C24H24N6OS and a molecular weight of 444.56 g/mol. Its IUPAC name is N-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.

Molecular Properties

Compound NameN-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
PubChem CID87688270
Molecular FormulaC24H24N6OS
Molecular Weight444.56 g/mol
Exact Mass444.17
IUPAC NameN-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESCCNc1ccc(-c2nn(-c3ccccc3C)c3c2CCc2nc(NC(C)=O)sc2-3)cn1
InChIInChI=1S/C24H24N6OS/c1-4-25-20-12-9-16(13-26-20)21-17-10-11-18-23(32-24(28-18)27-15(3)31)22(17)30(29-21)19-8-6-5-7-14(19)2/h5-9,12-13H,4,10-11H2,1-3H3,(H,25,26)(H,27,28,31)
InChIKeyCFCDRPSMTFDOHT-UHFFFAOYSA-N
XLogP4.86
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The IUPAC name of N-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (CID 87688270) is N-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.
What is the SMILES notation for N-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The canonical SMILES for N-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is CCNc1ccc(-c2nn(-c3ccccc3C)c3c2CCc2nc(NC(C)=O)sc2-3)cn1.
What is the InChIKey of N-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The InChIKey is CFCDRPSMTFDOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6OS/c1-4-25-20-12-9-16(13-26-20)21-17-10-11-18-23(32-24(28-18)27-15(3)31)22(17)30(29-21)19-8-6-5-7-14(19)2/h5-9,12-13H,4,10-11H2,1-3H3,(H,25,26)(H,27,28,31).
What are the key properties of N-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
N-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide has a molecular weight of 444.56 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is sourced from PubChem (CID 87688270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).