2-[(3,4-dimethoxyphenyl)methyl]-N-(3-methylsulfanylpropyl)-1,3-benzoxazole-6-carboxamide

C21H24N2O4S — CID 23723460

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-N-(3-methylsulfanylpropyl)-1,3-benzoxazole-6-carboxamide
SMILESCOc1ccc(Cc2nc3ccc(C(=O)NCCCSC)cc3o2)cc1OC
InChIInChI=1S/C21H24N2O4S/c1-25-17-8-5-14(11-19(17)26-2)12-20-23-16-7-6-15(13-18(16)27-20)21(24)22-9-4-10-28-3/h5-8,11,13H,4,9-10,12H2,1-3H3,(H,22,24)
InChIKeyIITACEFJRRKDCI-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.92
Rot. Bonds9

About 2-[(3,4-dimethoxyphenyl)methyl]-N-(3-methylsulfanylpropyl)-1,3-benzoxazole-6-carboxamide

2-[(3,4-dimethoxyphenyl)methyl]-N-(3-methylsulfanylpropyl)-1,3-benzoxazole-6-carboxamide (PubChem CID 23723460) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-N-(3-methylsulfanylpropyl)-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-N-(3-methylsulfanylpropyl)-1,3-benzoxazole-6-carboxamide
PubChem CID23723460
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-N-(3-methylsulfanylpropyl)-1,3-benzoxazole-6-carboxamide
SMILESCOc1ccc(Cc2nc3ccc(C(=O)NCCCSC)cc3o2)cc1OC
InChIInChI=1S/C21H24N2O4S/c1-25-17-8-5-14(11-19(17)26-2)12-20-23-16-7-6-15(13-18(16)27-20)21(24)22-9-4-10-28-3/h5-8,11,13H,4,9-10,12H2,1-3H3,(H,22,24)
InChIKeyIITACEFJRRKDCI-UHFFFAOYSA-N
XLogP3.92
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-N-(3-methylsulfanylpropyl)-1,3-benzoxazole-6-carboxamide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-N-(3-methylsulfanylpropyl)-1,3-benzoxazole-6-carboxamide (CID 23723460) is 2-[(3,4-dimethoxyphenyl)methyl]-N-(3-methylsulfanylpropyl)-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-N-(3-methylsulfanylpropyl)-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-N-(3-methylsulfanylpropyl)-1,3-benzoxazole-6-carboxamide is COc1ccc(Cc2nc3ccc(C(=O)NCCCSC)cc3o2)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-N-(3-methylsulfanylpropyl)-1,3-benzoxazole-6-carboxamide?
The InChIKey is IITACEFJRRKDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-25-17-8-5-14(11-19(17)26-2)12-20-23-16-7-6-15(13-18(16)27-20)21(24)22-9-4-10-28-3/h5-8,11,13H,4,9-10,12H2,1-3H3,(H,22,24).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-N-(3-methylsulfanylpropyl)-1,3-benzoxazole-6-carboxamide?
2-[(3,4-dimethoxyphenyl)methyl]-N-(3-methylsulfanylpropyl)-1,3-benzoxazole-6-carboxamide has a molecular weight of 400.50 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-N-(3-methylsulfanylpropyl)-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 23723460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).