1-(2,1,3-benzothiadiazol-5-yl)-N-[[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-methylmethanamine

C22H24N4O2S — CID 25281362

IUPAC1-(2,1,3-benzothiadiazol-5-yl)-N-[[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-methylmethanamine
SMILESCOc1ccc(-c2nc(CN(C)Cc3ccc4nsnc4c3)c(C)o2)c(C)c1C
InChIInChI=1S/C22H24N4O2S/c1-13-14(2)21(27-5)9-7-17(13)22-23-20(15(3)28-22)12-26(4)11-16-6-8-18-19(10-16)25-29-24-18/h6-10H,11-12H2,1-5H3
InChIKeyKIEYNBLINHAGQV-UHFFFAOYSA-N
MW408.53 g/mol
LogP4.91
Rot. Bonds6

About 1-(2,1,3-benzothiadiazol-5-yl)-N-[[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-methylmethanamine

1-(2,1,3-benzothiadiazol-5-yl)-N-[[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-methylmethanamine (PubChem CID 25281362) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-5-yl)-N-[[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-5-yl)-N-[[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-methylmethanamine
PubChem CID25281362
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name1-(2,1,3-benzothiadiazol-5-yl)-N-[[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-methylmethanamine
SMILESCOc1ccc(-c2nc(CN(C)Cc3ccc4nsnc4c3)c(C)o2)c(C)c1C
InChIInChI=1S/C22H24N4O2S/c1-13-14(2)21(27-5)9-7-17(13)22-23-20(15(3)28-22)12-26(4)11-16-6-8-18-19(10-16)25-29-24-18/h6-10H,11-12H2,1-5H3
InChIKeyKIEYNBLINHAGQV-UHFFFAOYSA-N
XLogP4.91
TPSA64.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(2,1,3-benzothiadiazol-5-yl)-N-[[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-methylmethanamine with MolForge

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Related Compounds

1-(3,4-dimethoxyphenyl)-N-[[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-methylmethanamine
CID 25281519
N-[[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-prop-2-enylprop-2-en-1-amine
CID 42384814
N-[[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-methyl-1-quinoxalin-6-ylmethanamine
CID 42567777
(1R)-N-[[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-methyl-1-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 25453513
N-[2-[4-[[(3-hydroxy-4-methoxyphenyl)methyl-methylamino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]methanesulfonamide
CID 42276743
1-(2,1,3-benzothiadiazol-5-yl)-N-[(4-fluoro-2-methoxyphenyl)methyl]-N-methylmethanamine
CID 131904148
1-[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]methanamine
CID 25453650
3-[[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl-methylamino]propan-1-ol
CID 56745585
N-[[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N,2-dimethylpropan-1-amine
CID 26318638
1-[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine
CID 56867120
4-[[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]morpholine
CID 56877513
N-[[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(3-methoxyphenyl)-N-methylmethanamine
CID 26393221

Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzothiadiazol-5-yl)-N-[[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-methylmethanamine?
The IUPAC name of 1-(2,1,3-benzothiadiazol-5-yl)-N-[[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-methylmethanamine (CID 25281362) is 1-(2,1,3-benzothiadiazol-5-yl)-N-[[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-methylmethanamine.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-5-yl)-N-[[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-methylmethanamine?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-5-yl)-N-[[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-methylmethanamine is COc1ccc(-c2nc(CN(C)Cc3ccc4nsnc4c3)c(C)o2)c(C)c1C.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-5-yl)-N-[[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-methylmethanamine?
The InChIKey is KIEYNBLINHAGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-13-14(2)21(27-5)9-7-17(13)22-23-20(15(3)28-22)12-26(4)11-16-6-8-18-19(10-16)25-29-24-18/h6-10H,11-12H2,1-5H3.
What are the key properties of 1-(2,1,3-benzothiadiazol-5-yl)-N-[[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-methylmethanamine?
1-(2,1,3-benzothiadiazol-5-yl)-N-[[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-methylmethanamine has a molecular weight of 408.53 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzothiadiazol-5-yl)-N-[[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-methylmethanamine is sourced from PubChem (CID 25281362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).