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

C22H23N7O2S — CID 68566832

IUPAC2-amino-N-[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(=O)CN)cc4C)n3)nc2c1
InChIInChI=1S/C22H23N7O2S/c1-12-6-14(26-19(30)9-23)7-13(2)21(12)17-10-25-29-22(28-17)24-11-20-27-16-8-15(31-3)4-5-18(16)32-20/h4-8,10H,9,11,23H2,1-3H3,(H,26,30)(H,24,28,29)
InChIKeyHLSDGNRMVQZGAB-UHFFFAOYSA-N
MW449.54 g/mol
LogP3.28
Rot. Bonds7

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

2-amino-N-[4-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3,5-dimethylphenyl]acetamide (PubChem CID 68566832) has the molecular formula C22H23N7O2S and a molecular weight of 449.54 g/mol. Its IUPAC name is 2-amino-N-[4-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3,5-dimethylphenyl]acetamide.

Molecular Properties

Compound Name2-amino-N-[4-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3,5-dimethylphenyl]acetamide
PubChem CID68566832
Molecular FormulaC22H23N7O2S
Molecular Weight449.54 g/mol
Exact Mass449.16
IUPAC Name2-amino-N-[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(=O)CN)cc4C)n3)nc2c1
InChIInChI=1S/C22H23N7O2S/c1-12-6-14(26-19(30)9-23)7-13(2)21(12)17-10-25-29-22(28-17)24-11-20-27-16-8-15(31-3)4-5-18(16)32-20/h4-8,10H,9,11,23H2,1-3H3,(H,26,30)(H,24,28,29)
InChIKeyHLSDGNRMVQZGAB-UHFFFAOYSA-N
XLogP3.28
TPSA127.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2,6-dimethylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
CID 68565478
tert-butyl N-[3,5-dimethyl-4-[3-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1,3-benzothiazol-2-yl]methylamino]-1,2,4-triazin-5-yl]phenyl]carbamate
CID 71584039
N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-(2-methylphenyl)-1,2,4-triazin-3-amine
CID 90864949
2-[[2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]acetic acid
CID 70679459
2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]acetic acid
CID 68610299
2-amino-N-[5-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]acetamide;hydrochloride
CID 142322408
N-[2-[bis(2-aminoethyl)amino]ethyl]-2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]acetamide
CID 71583701
5-(2-methoxy-6-methylphenyl)-N-([1,3]thiazolo[4,5-c]pyridin-2-ylmethyl)-1,2,4-triazin-3-amine
CID 68563776
4-[3-[(5-amino-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3-methylphenol
CID 136592012
5-(2-chloro-4-piperazin-1-ylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
CID 44610188
(1S,6R)-6-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]cyclohex-3-ene-1-carboxylic acid
CID 166275242
N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine
CID 68562270

Frequently Asked Questions

What is the IUPAC name of 2-amino-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 2-amino-N-[4-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3,5-dimethylphenyl]acetamide (CID 68566832) is 2-amino-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 2-amino-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 2-amino-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(=O)CN)cc4C)n3)nc2c1.
What is the InChIKey of 2-amino-N-[4-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3,5-dimethylphenyl]acetamide?
The InChIKey is HLSDGNRMVQZGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2S/c1-12-6-14(26-19(30)9-23)7-13(2)21(12)17-10-25-29-22(28-17)24-11-20-27-16-8-15(31-3)4-5-18(16)32-20/h4-8,10H,9,11,23H2,1-3H3,(H,26,30)(H,24,28,29).
What are the key properties of 2-amino-N-[4-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3,5-dimethylphenyl]acetamide?
2-amino-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 449.54 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-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 68566832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).