N-[[1-[4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]phenyl]triazol-4-yl]methyl]-2,2-dimethylpropanamide

C24H25N5O2S — CID 71665760

IUPACN-[[1-[4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]phenyl]triazol-4-yl]methyl]-2,2-dimethylpropanamide
SMILESCOc1ccc2nc(/C=C/c3ccc(-n4cc(CNC(=O)C(C)(C)C)nn4)cc3)sc2c1
InChIInChI=1S/C24H25N5O2S/c1-24(2,3)23(30)25-14-17-15-29(28-27-17)18-8-5-16(6-9-18)7-12-22-26-20-11-10-19(31-4)13-21(20)32-22/h5-13,15H,14H2,1-4H3,(H,25,30)/b12-7+
InChIKeyKSJNYEYLBWNGFE-KPKJPENVSA-N
MW447.56 g/mol
LogP4.72
Rot. Bonds6

About N-[[1-[4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]phenyl]triazol-4-yl]methyl]-2,2-dimethylpropanamide

N-[[1-[4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]phenyl]triazol-4-yl]methyl]-2,2-dimethylpropanamide (PubChem CID 71665760) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[[1-[4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]phenyl]triazol-4-yl]methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[1-[4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]phenyl]triazol-4-yl]methyl]-2,2-dimethylpropanamide
PubChem CID71665760
Molecular FormulaC24H25N5O2S
Molecular Weight447.56 g/mol
Exact Mass447.17
IUPAC NameN-[[1-[4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]phenyl]triazol-4-yl]methyl]-2,2-dimethylpropanamide
SMILESCOc1ccc2nc(/C=C/c3ccc(-n4cc(CNC(=O)C(C)(C)C)nn4)cc3)sc2c1
InChIInChI=1S/C24H25N5O2S/c1-24(2,3)23(30)25-14-17-15-29(28-27-17)18-8-5-16(6-9-18)7-12-22-26-20-11-10-19(31-4)13-21(20)32-22/h5-13,15H,14H2,1-4H3,(H,25,30)/b12-7+
InChIKeyKSJNYEYLBWNGFE-KPKJPENVSA-N
XLogP4.72
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]acetamide
CID 155944475
methyl 4-(6-methoxy-1,3-benzothiazol-2-yl)but-3-enoate
CID 170501642
4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethylphenol
CID 135556592
3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoic acid
CID 131887333
2-methoxy-4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]phenol
CID 135556589
2-[(E)-2-(3,4-difluorophenyl)ethenyl]-6-methoxy-1,3-benzothiazole
CID 9448034
2-[2-[1-(2-chloroethyl)pyrazol-4-yl]ethenyl]-6-methoxy-1,3-benzothiazole
CID 75855054
N-(6-methoxy-1,3-benzothiazol-2-yl)-1-phenyltriazole-4-carboxamide
CID 43066318
1-cyclopropyl-3-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-1-methylurea
CID 71855557
ethyl (E)-3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoate
CID 83766867
2-[(E)-2-bromoethenyl]-6-methoxy-1,3-benzothiazole
CID 154691622
4-(1,3-benzothiazol-2-yl)-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]aniline
CID 171356816

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]phenyl]triazol-4-yl]methyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[[1-[4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]phenyl]triazol-4-yl]methyl]-2,2-dimethylpropanamide (CID 71665760) is N-[[1-[4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]phenyl]triazol-4-yl]methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[[1-[4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]phenyl]triazol-4-yl]methyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[[1-[4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]phenyl]triazol-4-yl]methyl]-2,2-dimethylpropanamide is COc1ccc2nc(/C=C/c3ccc(-n4cc(CNC(=O)C(C)(C)C)nn4)cc3)sc2c1.
What is the InChIKey of N-[[1-[4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]phenyl]triazol-4-yl]methyl]-2,2-dimethylpropanamide?
The InChIKey is KSJNYEYLBWNGFE-KPKJPENVSA-N. The full InChI is InChI=1S/C24H25N5O2S/c1-24(2,3)23(30)25-14-17-15-29(28-27-17)18-8-5-16(6-9-18)7-12-22-26-20-11-10-19(31-4)13-21(20)32-22/h5-13,15H,14H2,1-4H3,(H,25,30)/b12-7+.
What are the key properties of N-[[1-[4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]phenyl]triazol-4-yl]methyl]-2,2-dimethylpropanamide?
N-[[1-[4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]phenyl]triazol-4-yl]methyl]-2,2-dimethylpropanamide has a molecular weight of 447.56 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]phenyl]triazol-4-yl]methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 71665760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).