N-(2,6-dimethoxyphenyl)sulfanyl-6-(ethoxymethyl)-4-methoxy-1,2-benzoxazol-3-amine

C19H22N2O5S — CID 146288921

IUPACN-(2,6-dimethoxyphenyl)sulfanyl-6-(ethoxymethyl)-4-methoxy-1,2-benzoxazol-3-amine
SMILESCCOCc1cc(OC)c2c(NSc3c(OC)cccc3OC)noc2c1
InChIInChI=1S/C19H22N2O5S/c1-5-25-11-12-9-15(24-4)17-16(10-12)26-20-19(17)21-27-18-13(22-2)7-6-8-14(18)23-3/h6-10H,5,11H2,1-4H3,(H,20,21)
InChIKeyBETHIEPNHIGNRN-UHFFFAOYSA-N
MW390.46 g/mol
LogP4.51
Rot. Bonds9

About N-(2,6-dimethoxyphenyl)sulfanyl-6-(ethoxymethyl)-4-methoxy-1,2-benzoxazol-3-amine

N-(2,6-dimethoxyphenyl)sulfanyl-6-(ethoxymethyl)-4-methoxy-1,2-benzoxazol-3-amine (PubChem CID 146288921) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is N-(2,6-dimethoxyphenyl)sulfanyl-6-(ethoxymethyl)-4-methoxy-1,2-benzoxazol-3-amine.

Molecular Properties

Compound NameN-(2,6-dimethoxyphenyl)sulfanyl-6-(ethoxymethyl)-4-methoxy-1,2-benzoxazol-3-amine
PubChem CID146288921
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC NameN-(2,6-dimethoxyphenyl)sulfanyl-6-(ethoxymethyl)-4-methoxy-1,2-benzoxazol-3-amine
SMILESCCOCc1cc(OC)c2c(NSc3c(OC)cccc3OC)noc2c1
InChIInChI=1S/C19H22N2O5S/c1-5-25-11-12-9-15(24-4)17-16(10-12)26-20-19(17)21-27-18-13(22-2)7-6-8-14(18)23-3/h6-10H,5,11H2,1-4H3,(H,20,21)
InChIKeyBETHIEPNHIGNRN-UHFFFAOYSA-N
XLogP4.51
TPSA74.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethoxyphenyl)sulfanyl-6-(ethoxymethyl)-4-methoxy-1,2-benzoxazol-3-amine?
The IUPAC name of N-(2,6-dimethoxyphenyl)sulfanyl-6-(ethoxymethyl)-4-methoxy-1,2-benzoxazol-3-amine (CID 146288921) is N-(2,6-dimethoxyphenyl)sulfanyl-6-(ethoxymethyl)-4-methoxy-1,2-benzoxazol-3-amine.
What is the SMILES notation for N-(2,6-dimethoxyphenyl)sulfanyl-6-(ethoxymethyl)-4-methoxy-1,2-benzoxazol-3-amine?
The canonical SMILES for N-(2,6-dimethoxyphenyl)sulfanyl-6-(ethoxymethyl)-4-methoxy-1,2-benzoxazol-3-amine is CCOCc1cc(OC)c2c(NSc3c(OC)cccc3OC)noc2c1.
What is the InChIKey of N-(2,6-dimethoxyphenyl)sulfanyl-6-(ethoxymethyl)-4-methoxy-1,2-benzoxazol-3-amine?
The InChIKey is BETHIEPNHIGNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-5-25-11-12-9-15(24-4)17-16(10-12)26-20-19(17)21-27-18-13(22-2)7-6-8-14(18)23-3/h6-10H,5,11H2,1-4H3,(H,20,21).
What are the key properties of N-(2,6-dimethoxyphenyl)sulfanyl-6-(ethoxymethyl)-4-methoxy-1,2-benzoxazol-3-amine?
N-(2,6-dimethoxyphenyl)sulfanyl-6-(ethoxymethyl)-4-methoxy-1,2-benzoxazol-3-amine has a molecular weight of 390.46 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethoxyphenyl)sulfanyl-6-(ethoxymethyl)-4-methoxy-1,2-benzoxazol-3-amine is sourced from PubChem (CID 146288921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).