N-[4-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3,5-dimethylphenyl]acetamide

C22H22N6O2S — CID 68564372

IUPACN-[4-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3,5-dimethylphenyl]acetamide
SMILESCOc1ccc2sc(CNc3nncc(-c4c(C)cc(NC(C)=O)cc4C)n3)nc2c1
InChIInChI=1S/C22H22N6O2S/c1-12-7-15(25-14(3)29)8-13(2)21(12)18-10-24-28-22(27-18)23-11-20-26-17-9-16(30-4)5-6-19(17)31-20/h5-10H,11H2,1-4H3,(H,25,29)(H,23,27,28)
InChIKeyKGILSRKOJAHHKS-UHFFFAOYSA-N
MW434.53 g/mol
LogP4.34
Rot. Bonds6

About N-[4-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3,5-dimethylphenyl]acetamide

N-[4-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3,5-dimethylphenyl]acetamide (PubChem CID 68564372) has the molecular formula C22H22N6O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is N-[4-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3,5-dimethylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3,5-dimethylphenyl]acetamide
PubChem CID68564372
Molecular FormulaC22H22N6O2S
Molecular Weight434.53 g/mol
Exact Mass434.15
IUPAC NameN-[4-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3,5-dimethylphenyl]acetamide
SMILESCOc1ccc2sc(CNc3nncc(-c4c(C)cc(NC(C)=O)cc4C)n3)nc2c1
InChIInChI=1S/C22H22N6O2S/c1-12-7-15(25-14(3)29)8-13(2)21(12)18-10-24-28-22(27-18)23-11-20-26-17-9-16(30-4)5-6-19(17)31-20/h5-10H,11H2,1-4H3,(H,25,29)(H,23,27,28)
InChIKeyKGILSRKOJAHHKS-UHFFFAOYSA-N
XLogP4.34
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]-N-hydroxyacetamide
CID 71583372
2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]-N-(2-hydroxyethyl)acetamide
CID 44548474
5-(2,6-dichlorophenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
CID 44609583
2-[[2-[[[5-(2,6-Dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]acetamide
CID 44609736
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
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
N-[[5-(2-aminoethoxy)-1,3-benzothiazol-2-yl]methyl]-5-(2,6-dichlorophenyl)-1,2,4-triazin-3-amine
CID 68563276
5-(2,6-dimethoxyphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
CID 68563320
N-[2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]ethyl]-2-hydroxyacetamide
CID 68563722

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3,5-dimethylphenyl]acetamide?
The IUPAC name of N-[4-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3,5-dimethylphenyl]acetamide (CID 68564372) is N-[4-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3,5-dimethylphenyl]acetamide.
What is the SMILES notation for N-[4-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3,5-dimethylphenyl]acetamide?
The canonical SMILES for N-[4-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3,5-dimethylphenyl]acetamide is COc1ccc2sc(CNc3nncc(-c4c(C)cc(NC(C)=O)cc4C)n3)nc2c1.
What is the InChIKey of N-[4-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3,5-dimethylphenyl]acetamide?
The InChIKey is KGILSRKOJAHHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S/c1-12-7-15(25-14(3)29)8-13(2)21(12)18-10-24-28-22(27-18)23-11-20-26-17-9-16(30-4)5-6-19(17)31-20/h5-10H,11H2,1-4H3,(H,25,29)(H,23,27,28).
What are the key properties of N-[4-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3,5-dimethylphenyl]acetamide?
N-[4-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3,5-dimethylphenyl]acetamide has a molecular weight of 434.53 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3,5-dimethylphenyl]acetamide is sourced from PubChem (CID 68564372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).