N-(2-methyl-1,3-benzothiazol-6-yl)-2-[4-(4-methylphenyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]acetamide

C25H20N4OS2 — CID 2444487

IUPACN-(2-methyl-1,3-benzothiazol-6-yl)-2-[4-(4-methylphenyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]acetamide
SMILESCc1ccc(-c2nc(-c3cccnc3)sc2CC(=O)Nc2ccc3nc(C)sc3c2)cc1
InChIInChI=1S/C25H20N4OS2/c1-15-5-7-17(8-6-15)24-22(32-25(29-24)18-4-3-11-26-14-18)13-23(30)28-19-9-10-20-21(12-19)31-16(2)27-20/h3-12,14H,13H2,1-2H3,(H,28,30)
InChIKeyOTQOHEPYOOEQSQ-UHFFFAOYSA-N
MW456.60 g/mol
LogP6.28
Rot. Bonds5

About N-(2-methyl-1,3-benzothiazol-6-yl)-2-[4-(4-methylphenyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]acetamide

N-(2-methyl-1,3-benzothiazol-6-yl)-2-[4-(4-methylphenyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]acetamide (PubChem CID 2444487) has the molecular formula C25H20N4OS2 and a molecular weight of 456.60 g/mol. Its IUPAC name is N-(2-methyl-1,3-benzothiazol-6-yl)-2-[4-(4-methylphenyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-(2-methyl-1,3-benzothiazol-6-yl)-2-[4-(4-methylphenyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]acetamide
PubChem CID2444487
Molecular FormulaC25H20N4OS2
Molecular Weight456.60 g/mol
Exact Mass456.11
IUPAC NameN-(2-methyl-1,3-benzothiazol-6-yl)-2-[4-(4-methylphenyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]acetamide
SMILESCc1ccc(-c2nc(-c3cccnc3)sc2CC(=O)Nc2ccc3nc(C)sc3c2)cc1
InChIInChI=1S/C25H20N4OS2/c1-15-5-7-17(8-6-15)24-22(32-25(29-24)18-4-3-11-26-14-18)13-23(30)28-19-9-10-20-21(12-19)31-16(2)27-20/h3-12,14H,13H2,1-2H3,(H,28,30)
InChIKeyOTQOHEPYOOEQSQ-UHFFFAOYSA-N
XLogP6.28
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.60
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1,3-benzothiazol-6-yl)-2-[4-(4-methylphenyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]acetamide?
The IUPAC name of N-(2-methyl-1,3-benzothiazol-6-yl)-2-[4-(4-methylphenyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]acetamide (CID 2444487) is N-(2-methyl-1,3-benzothiazol-6-yl)-2-[4-(4-methylphenyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]acetamide.
What is the SMILES notation for N-(2-methyl-1,3-benzothiazol-6-yl)-2-[4-(4-methylphenyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]acetamide?
The canonical SMILES for N-(2-methyl-1,3-benzothiazol-6-yl)-2-[4-(4-methylphenyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]acetamide is Cc1ccc(-c2nc(-c3cccnc3)sc2CC(=O)Nc2ccc3nc(C)sc3c2)cc1.
What is the InChIKey of N-(2-methyl-1,3-benzothiazol-6-yl)-2-[4-(4-methylphenyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]acetamide?
The InChIKey is OTQOHEPYOOEQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4OS2/c1-15-5-7-17(8-6-15)24-22(32-25(29-24)18-4-3-11-26-14-18)13-23(30)28-19-9-10-20-21(12-19)31-16(2)27-20/h3-12,14H,13H2,1-2H3,(H,28,30).
What are the key properties of N-(2-methyl-1,3-benzothiazol-6-yl)-2-[4-(4-methylphenyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]acetamide?
N-(2-methyl-1,3-benzothiazol-6-yl)-2-[4-(4-methylphenyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]acetamide has a molecular weight of 456.60 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1,3-benzothiazol-6-yl)-2-[4-(4-methylphenyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 2444487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).