N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-[4-(6-methoxy-3-pyridinyl)-2,6-dimethylphenyl]-1,2,4-triazin-3-amine

C26H24N6O2S — CID 68522123

IUPACN-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-[4-(6-methoxy-3-pyridinyl)-2,6-dimethylphenyl]-1,2,4-triazin-3-amine
SMILESCOc1ccc2sc(CNc3nncc(-c4c(C)cc(-c5ccc(OC)nc5)cc4C)n3)nc2c1
InChIInChI=1S/C26H24N6O2S/c1-15-9-18(17-5-8-23(34-4)27-12-17)10-16(2)25(15)21-13-29-32-26(31-21)28-14-24-30-20-11-19(33-3)6-7-22(20)35-24/h5-13H,14H2,1-4H3,(H,28,31,32)
InChIKeyVWUSLZTXDFZPDY-UHFFFAOYSA-N
MW484.59 g/mol
LogP5.46
Rot. Bonds7

About N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-[4-(6-methoxy-3-pyridinyl)-2,6-dimethylphenyl]-1,2,4-triazin-3-amine

N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-[4-(6-methoxy-3-pyridinyl)-2,6-dimethylphenyl]-1,2,4-triazin-3-amine (PubChem CID 68522123) has the molecular formula C26H24N6O2S and a molecular weight of 484.59 g/mol. Its IUPAC name is N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-[4-(6-methoxy-3-pyridinyl)-2,6-dimethylphenyl]-1,2,4-triazin-3-amine.

Molecular Properties

Compound NameN-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-[4-(6-methoxy-3-pyridinyl)-2,6-dimethylphenyl]-1,2,4-triazin-3-amine
PubChem CID68522123
Molecular FormulaC26H24N6O2S
Molecular Weight484.59 g/mol
Exact Mass484.17
IUPAC NameN-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-[4-(6-methoxy-3-pyridinyl)-2,6-dimethylphenyl]-1,2,4-triazin-3-amine
SMILESCOc1ccc2sc(CNc3nncc(-c4c(C)cc(-c5ccc(OC)nc5)cc4C)n3)nc2c1
InChIInChI=1S/C26H24N6O2S/c1-15-9-18(17-5-8-23(34-4)27-12-17)10-16(2)25(15)21-13-29-32-26(31-21)28-14-24-30-20-11-19(33-3)6-7-22(20)35-24/h5-13H,14H2,1-4H3,(H,28,31,32)
InChIKeyVWUSLZTXDFZPDY-UHFFFAOYSA-N
XLogP5.46
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.59
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-[4-(6-methoxy-3-pyridinyl)-2,6-dimethylphenyl]-1,2,4-triazin-3-amine with MolForge

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Related Compounds

5-(2,6-dichlorophenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
CID 44609583
N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-(2-methoxynaphthalen-1-yl)-1,2,4-triazin-3-amine
CID 44609738
5-[2-chloro-5-(1H-pyrazol-5-yl)phenyl]-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
CID 44610040
5-(2-chloro-5-pyridin-3-ylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
CID 44610042
5-(4-amino-2,6-dimethylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
CID 68519140
5-(2,6-dimethoxyphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
CID 68563320
N-[4-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3,5-dimethylphenyl]acetamide
CID 68564372
5-(2,6-dimethylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
CID 68565478
N-[4-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3,5-dimethylphenyl]-N',N'-dimethylethane-1,2-diamine
CID 70927512
2-[[[5-(2-Hydroxynaphthalen-1-yl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol
CID 135895405
2-[3-[(5-Methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3-methylphenol
CID 135895407
2-[[[5-(2,6-Dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol
CID 71573874

Frequently Asked Questions

What is the IUPAC name of N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-[4-(6-methoxy-3-pyridinyl)-2,6-dimethylphenyl]-1,2,4-triazin-3-amine?
The IUPAC name of N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-[4-(6-methoxy-3-pyridinyl)-2,6-dimethylphenyl]-1,2,4-triazin-3-amine (CID 68522123) is N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-[4-(6-methoxy-3-pyridinyl)-2,6-dimethylphenyl]-1,2,4-triazin-3-amine.
What is the SMILES notation for N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-[4-(6-methoxy-3-pyridinyl)-2,6-dimethylphenyl]-1,2,4-triazin-3-amine?
The canonical SMILES for N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-[4-(6-methoxy-3-pyridinyl)-2,6-dimethylphenyl]-1,2,4-triazin-3-amine is COc1ccc2sc(CNc3nncc(-c4c(C)cc(-c5ccc(OC)nc5)cc4C)n3)nc2c1.
What is the InChIKey of N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-[4-(6-methoxy-3-pyridinyl)-2,6-dimethylphenyl]-1,2,4-triazin-3-amine?
The InChIKey is VWUSLZTXDFZPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2S/c1-15-9-18(17-5-8-23(34-4)27-12-17)10-16(2)25(15)21-13-29-32-26(31-21)28-14-24-30-20-11-19(33-3)6-7-22(20)35-24/h5-13H,14H2,1-4H3,(H,28,31,32).
What are the key properties of N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-[4-(6-methoxy-3-pyridinyl)-2,6-dimethylphenyl]-1,2,4-triazin-3-amine?
N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-[4-(6-methoxy-3-pyridinyl)-2,6-dimethylphenyl]-1,2,4-triazin-3-amine has a molecular weight of 484.59 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-[4-(6-methoxy-3-pyridinyl)-2,6-dimethylphenyl]-1,2,4-triazin-3-amine is sourced from PubChem (CID 68522123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).