N-[2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]acetamide

C21H20N6O3S — CID 68568373

IUPACN-[2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]acetamide
SMILESCOc1cccc(OC)c1-c1cnnc(NCc2nc3cc(NC(C)=O)ccc3s2)n1
InChIInChI=1S/C21H20N6O3S/c1-12(28)24-13-7-8-18-14(9-13)25-19(31-18)11-22-21-26-15(10-23-27-21)20-16(29-2)5-4-6-17(20)30-3/h4-10H,11H2,1-3H3,(H,24,28)(H,22,26,27)
InChIKeyHLYRVDIDJNHOPK-UHFFFAOYSA-N
MW436.50 g/mol
LogP3.74
Rot. Bonds7

About N-[2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]acetamide

N-[2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]acetamide (PubChem CID 68568373) has the molecular formula C21H20N6O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is N-[2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]acetamide
PubChem CID68568373
Molecular FormulaC21H20N6O3S
Molecular Weight436.50 g/mol
Exact Mass436.13
IUPAC NameN-[2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]acetamide
SMILESCOc1cccc(OC)c1-c1cnnc(NCc2nc3cc(NC(C)=O)ccc3s2)n1
InChIInChI=1S/C21H20N6O3S/c1-12(28)24-13-7-8-18-14(9-13)25-19(31-18)11-22-21-26-15(10-23-27-21)20-16(29-2)5-4-6-17(20)30-3/h4-10H,11H2,1-3H3,(H,24,28)(H,22,26,27)
InChIKeyHLYRVDIDJNHOPK-UHFFFAOYSA-N
XLogP3.74
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]acetamide?
The IUPAC name of N-[2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]acetamide (CID 68568373) is N-[2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]acetamide.
What is the SMILES notation for N-[2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]acetamide?
The canonical SMILES for N-[2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]acetamide is COc1cccc(OC)c1-c1cnnc(NCc2nc3cc(NC(C)=O)ccc3s2)n1.
What is the InChIKey of N-[2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]acetamide?
The InChIKey is HLYRVDIDJNHOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S/c1-12(28)24-13-7-8-18-14(9-13)25-19(31-18)11-22-21-26-15(10-23-27-21)20-16(29-2)5-4-6-17(20)30-3/h4-10H,11H2,1-3H3,(H,24,28)(H,22,26,27).
What are the key properties of N-[2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]acetamide?
N-[2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]acetamide has a molecular weight of 436.50 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]acetamide is sourced from PubChem (CID 68568373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).