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

C25H25N5OS — CID 159148594

IUPACN-[3-(6-ethyl-3-pyridinyl)-4-methyl-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESCCc1ccc(-c2nn(-c3ccccc3C)c3c2C(C)Cc2nc(NC(C)=O)sc2-3)cn1
InChIInChI=1S/C25H25N5OS/c1-5-18-11-10-17(13-26-18)22-21-15(3)12-19-24(32-25(28-19)27-16(4)31)23(21)30(29-22)20-9-7-6-8-14(20)2/h6-11,13,15H,5,12H2,1-4H3,(H,27,28,31)
InChIKeyKIZKYYNKPYXAIE-UHFFFAOYSA-N
MW443.58 g/mol
LogP5.55
Rot. Bonds4

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

N-[3-(6-ethyl-3-pyridinyl)-4-methyl-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (PubChem CID 159148594) has the molecular formula C25H25N5OS and a molecular weight of 443.58 g/mol. Its IUPAC name is N-[3-(6-ethyl-3-pyridinyl)-4-methyl-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.

Molecular Properties

Compound NameN-[3-(6-ethyl-3-pyridinyl)-4-methyl-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
PubChem CID159148594
Molecular FormulaC25H25N5OS
Molecular Weight443.58 g/mol
Exact Mass443.18
IUPAC NameN-[3-(6-ethyl-3-pyridinyl)-4-methyl-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESCCc1ccc(-c2nn(-c3ccccc3C)c3c2C(C)Cc2nc(NC(C)=O)sc2-3)cn1
InChIInChI=1S/C25H25N5OS/c1-5-18-11-10-17(13-26-18)22-21-15(3)12-19-24(32-25(28-19)27-16(4)31)23(21)30(29-22)20-9-7-6-8-14(20)2/h6-11,13,15H,5,12H2,1-4H3,(H,27,28,31)
InChIKeyKIZKYYNKPYXAIE-UHFFFAOYSA-N
XLogP5.55
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.58
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6-ethyl-3-pyridinyl)-4-methyl-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The IUPAC name of N-[3-(6-ethyl-3-pyridinyl)-4-methyl-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (CID 159148594) is N-[3-(6-ethyl-3-pyridinyl)-4-methyl-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.
What is the SMILES notation for N-[3-(6-ethyl-3-pyridinyl)-4-methyl-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The canonical SMILES for N-[3-(6-ethyl-3-pyridinyl)-4-methyl-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is CCc1ccc(-c2nn(-c3ccccc3C)c3c2C(C)Cc2nc(NC(C)=O)sc2-3)cn1.
What is the InChIKey of N-[3-(6-ethyl-3-pyridinyl)-4-methyl-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The InChIKey is KIZKYYNKPYXAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5OS/c1-5-18-11-10-17(13-26-18)22-21-15(3)12-19-24(32-25(28-19)27-16(4)31)23(21)30(29-22)20-9-7-6-8-14(20)2/h6-11,13,15H,5,12H2,1-4H3,(H,27,28,31).
What are the key properties of N-[3-(6-ethyl-3-pyridinyl)-4-methyl-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
N-[3-(6-ethyl-3-pyridinyl)-4-methyl-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide has a molecular weight of 443.58 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-ethyl-3-pyridinyl)-4-methyl-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is sourced from PubChem (CID 159148594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).