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

C20H22N2O3S — CID 25302746

IUPAC2-[(4-methoxyphenyl)methyl]-N-(3-methylsulfanylpropyl)-1,3-benzoxazole-6-carboxamide
SMILESCOc1ccc(Cc2nc3ccc(C(=O)NCCCSC)cc3o2)cc1
InChIInChI=1S/C20H22N2O3S/c1-24-16-7-4-14(5-8-16)12-19-22-17-9-6-15(13-18(17)25-19)20(23)21-10-3-11-26-2/h4-9,13H,3,10-12H2,1-2H3,(H,21,23)
InChIKeyYCSXGYHCYJHEAS-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.91
Rot. Bonds8

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

2-[(4-methoxyphenyl)methyl]-N-(3-methylsulfanylpropyl)-1,3-benzoxazole-6-carboxamide (PubChem CID 25302746) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-N-(3-methylsulfanylpropyl)-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-N-(3-methylsulfanylpropyl)-1,3-benzoxazole-6-carboxamide
PubChem CID25302746
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name2-[(4-methoxyphenyl)methyl]-N-(3-methylsulfanylpropyl)-1,3-benzoxazole-6-carboxamide
SMILESCOc1ccc(Cc2nc3ccc(C(=O)NCCCSC)cc3o2)cc1
InChIInChI=1S/C20H22N2O3S/c1-24-16-7-4-14(5-8-16)12-19-22-17-9-6-15(13-18(17)25-19)20(23)21-10-3-11-26-2/h4-9,13H,3,10-12H2,1-2H3,(H,21,23)
InChIKeyYCSXGYHCYJHEAS-UHFFFAOYSA-N
XLogP3.91
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methoxyphenyl)methyl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 25478646
N-cyclopentyl-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide
CID 53089603
2-[(4-methoxyphenyl)methyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 72888275
2-benzyl-N-[3-[benzyl(methyl)amino]propyl]-1,3-benzoxazole-6-carboxamide
CID 53089354
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide
CID 97270715
2-benzyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 53089347
2-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide
CID 53089373
2-[(3,4-dimethoxyphenyl)methyl]-N-(2-pyridin-4-ylethyl)-1,3-benzoxazole-6-carboxamide
CID 24790294
2-benzyl-N-(2-thiophen-2-ylethyl)-1,3-benzoxazole-6-carboxamide
CID 53089382
2-[(3-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 46354275
N-[2-(4-methoxyphenoxy)ethyl]-2-methyl-1,3-benzoxazole-6-carboxamide
CID 110765255
2-[(3,4-dimethoxyphenyl)methyl]-N-[2-(2-methylimidazol-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 24817058

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-N-(3-methylsulfanylpropyl)-1,3-benzoxazole-6-carboxamide?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-N-(3-methylsulfanylpropyl)-1,3-benzoxazole-6-carboxamide (CID 25302746) is 2-[(4-methoxyphenyl)methyl]-N-(3-methylsulfanylpropyl)-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-N-(3-methylsulfanylpropyl)-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-N-(3-methylsulfanylpropyl)-1,3-benzoxazole-6-carboxamide is COc1ccc(Cc2nc3ccc(C(=O)NCCCSC)cc3o2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-N-(3-methylsulfanylpropyl)-1,3-benzoxazole-6-carboxamide?
The InChIKey is YCSXGYHCYJHEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-24-16-7-4-14(5-8-16)12-19-22-17-9-6-15(13-18(17)25-19)20(23)21-10-3-11-26-2/h4-9,13H,3,10-12H2,1-2H3,(H,21,23).
What are the key properties of 2-[(4-methoxyphenyl)methyl]-N-(3-methylsulfanylpropyl)-1,3-benzoxazole-6-carboxamide?
2-[(4-methoxyphenyl)methyl]-N-(3-methylsulfanylpropyl)-1,3-benzoxazole-6-carboxamide has a molecular weight of 370.47 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-N-(3-methylsulfanylpropyl)-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 25302746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).