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

C20H24N6O2S — CID 87688264

IUPACN-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methoxyethyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESCCNc1ccc(-c2nn(CCOC)c3c2CCc2nc(NC(C)=O)sc2-3)cn1
InChIInChI=1S/C20H24N6O2S/c1-4-21-16-8-5-13(11-22-16)17-14-6-7-15-19(29-20(24-15)23-12(2)27)18(14)26(25-17)9-10-28-3/h5,8,11H,4,6-7,9-10H2,1-3H3,(H,21,22)(H,23,24,27)
InChIKeyQAQRKVFXUGPHRK-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.20
Rot. Bonds7

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

N-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methoxyethyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (PubChem CID 87688264) has the molecular formula C20H24N6O2S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methoxyethyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.

Molecular Properties

Compound NameN-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methoxyethyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
PubChem CID87688264
Molecular FormulaC20H24N6O2S
Molecular Weight412.52 g/mol
Exact Mass412.17
IUPAC NameN-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methoxyethyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESCCNc1ccc(-c2nn(CCOC)c3c2CCc2nc(NC(C)=O)sc2-3)cn1
InChIInChI=1S/C20H24N6O2S/c1-4-21-16-8-5-13(11-22-16)17-14-6-7-15-19(29-20(24-15)23-12(2)27)18(14)26(25-17)9-10-28-3/h5,8,11H,4,6-7,9-10H2,1-3H3,(H,21,22)(H,23,24,27)
InChIKeyQAQRKVFXUGPHRK-UHFFFAOYSA-N
XLogP3.20
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methoxyethyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The IUPAC name of N-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methoxyethyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (CID 87688264) is N-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methoxyethyl)-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-methoxyethyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The canonical SMILES for N-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methoxyethyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is CCNc1ccc(-c2nn(CCOC)c3c2CCc2nc(NC(C)=O)sc2-3)cn1.
What is the InChIKey of N-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methoxyethyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The InChIKey is QAQRKVFXUGPHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2S/c1-4-21-16-8-5-13(11-22-16)17-14-6-7-15-19(29-20(24-15)23-12(2)27)18(14)26(25-17)9-10-28-3/h5,8,11H,4,6-7,9-10H2,1-3H3,(H,21,22)(H,23,24,27).
What are the key properties of N-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methoxyethyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
N-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methoxyethyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide has a molecular weight of 412.52 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(ethylamino)-3-pyridinyl]-1-(2-methoxyethyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is sourced from PubChem (CID 87688264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).