N-[(2,4-dimethoxyphenyl)methyl]-5-(5-methylthiophen-3-yl)-1,3-benzoxazol-2-amine

C21H20N2O3S — CID 178063621

IUPACN-[(2,4-dimethoxyphenyl)methyl]-5-(5-methylthiophen-3-yl)-1,3-benzoxazol-2-amine
SMILESCOc1ccc(CNc2nc3cc(-c4csc(C)c4)ccc3o2)c(OC)c1
InChIInChI=1S/C21H20N2O3S/c1-13-8-16(12-27-13)14-5-7-19-18(9-14)23-21(26-19)22-11-15-4-6-17(24-2)10-20(15)25-3/h4-10,12H,11H2,1-3H3,(H,22,23)
InChIKeyCNSWAJMEHJFCIA-UHFFFAOYSA-N
MW380.47 g/mol
LogP5.49
Rot. Bonds6

About N-[(2,4-dimethoxyphenyl)methyl]-5-(5-methylthiophen-3-yl)-1,3-benzoxazol-2-amine

N-[(2,4-dimethoxyphenyl)methyl]-5-(5-methylthiophen-3-yl)-1,3-benzoxazol-2-amine (PubChem CID 178063621) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-5-(5-methylthiophen-3-yl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-5-(5-methylthiophen-3-yl)-1,3-benzoxazol-2-amine
PubChem CID178063621
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-5-(5-methylthiophen-3-yl)-1,3-benzoxazol-2-amine
SMILESCOc1ccc(CNc2nc3cc(-c4csc(C)c4)ccc3o2)c(OC)c1
InChIInChI=1S/C21H20N2O3S/c1-13-8-16(12-27-13)14-5-7-19-18(9-14)23-21(26-19)22-11-15-4-6-17(24-2)10-20(15)25-3/h4-10,12H,11H2,1-3H3,(H,22,23)
InChIKeyCNSWAJMEHJFCIA-UHFFFAOYSA-N
XLogP5.49
TPSA56.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.47
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-4-methyl-1,3-thiazol-2-amine
CID 63363217
N-[(2,4-dimethoxyphenyl)methyl]-4-methoxyaniline
CID 11587152
N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazol-2-amine
CID 133275381
N-[3-(2,5-dimethoxyphenyl)propyl]-1,3-benzoxazol-2-amine
CID 133405981
N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline
CID 39427088
N-[(2,4-dimethoxyphenyl)methyl]-4-methoxy-6-methylpyrimidin-2-amine
CID 115633925
N-[(2,4-dimethoxyphenyl)methyl]-3,4-dimethylaniline
CID 775457
N-[(2,4-dimethoxyphenyl)methyl]-3,4-dimethoxyaniline
CID 39427091
N-[[2-methoxy-5-(5-methylthiophen-3-yl)phenyl]methyl]propan-1-amine
CID 65099654
N-[(2,4-dimethoxyphenyl)methyl]-1,2-thiazol-5-amine
CID 66652908
N-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-2-amine
CID 60715920
N-[(6-methoxynaphthalen-2-yl)methyl]-1,3-benzoxazol-2-amine
CID 36597653

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-5-(5-methylthiophen-3-yl)-1,3-benzoxazol-2-amine?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-5-(5-methylthiophen-3-yl)-1,3-benzoxazol-2-amine (CID 178063621) is N-[(2,4-dimethoxyphenyl)methyl]-5-(5-methylthiophen-3-yl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-5-(5-methylthiophen-3-yl)-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-5-(5-methylthiophen-3-yl)-1,3-benzoxazol-2-amine is COc1ccc(CNc2nc3cc(-c4csc(C)c4)ccc3o2)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-5-(5-methylthiophen-3-yl)-1,3-benzoxazol-2-amine?
The InChIKey is CNSWAJMEHJFCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-13-8-16(12-27-13)14-5-7-19-18(9-14)23-21(26-19)22-11-15-4-6-17(24-2)10-20(15)25-3/h4-10,12H,11H2,1-3H3,(H,22,23).
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-5-(5-methylthiophen-3-yl)-1,3-benzoxazol-2-amine?
N-[(2,4-dimethoxyphenyl)methyl]-5-(5-methylthiophen-3-yl)-1,3-benzoxazol-2-amine has a molecular weight of 380.47 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-5-(5-methylthiophen-3-yl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 178063621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).