N-(4-methoxy-3-sulfanylphenyl)-5-phenyl-1,3-oxazole-2-carboxamide;2,4,6-trimethylpyridin-3-amine

C25H26N4O3S — CID 156859864

IUPACN-(4-methoxy-3-sulfanylphenyl)-5-phenyl-1,3-oxazole-2-carboxamide;2,4,6-trimethylpyridin-3-amine
SMILESCOc1ccc(NC(=O)c2ncc(-c3ccccc3)o2)cc1S.Cc1cc(C)c(N)c(C)n1
InChIInChI=1S/C17H14N2O3S.C8H12N2/c1-21-13-8-7-12(9-15(13)23)19-16(20)17-18-10-14(22-17)11-5-3-2-4-6-11;1-5-4-6(2)10-7(3)8(5)9/h2-10,23H,1H3,(H,19,20);4H,9H2,1-3H3
InChIKeyORUQWIOVCKILTP-UHFFFAOYSA-N
MW462.58 g/mol
LogP5.48
Rot. Bonds4

About N-(4-methoxy-3-sulfanylphenyl)-5-phenyl-1,3-oxazole-2-carboxamide;2,4,6-trimethylpyridin-3-amine

N-(4-methoxy-3-sulfanylphenyl)-5-phenyl-1,3-oxazole-2-carboxamide;2,4,6-trimethylpyridin-3-amine (PubChem CID 156859864) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is N-(4-methoxy-3-sulfanylphenyl)-5-phenyl-1,3-oxazole-2-carboxamide;2,4,6-trimethylpyridin-3-amine.

Molecular Properties

Compound NameN-(4-methoxy-3-sulfanylphenyl)-5-phenyl-1,3-oxazole-2-carboxamide;2,4,6-trimethylpyridin-3-amine
PubChem CID156859864
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC NameN-(4-methoxy-3-sulfanylphenyl)-5-phenyl-1,3-oxazole-2-carboxamide;2,4,6-trimethylpyridin-3-amine
SMILESCOc1ccc(NC(=O)c2ncc(-c3ccccc3)o2)cc1S.Cc1cc(C)c(N)c(C)n1
InChIInChI=1S/C17H14N2O3S.C8H12N2/c1-21-13-8-7-12(9-15(13)23)19-16(20)17-18-10-14(22-17)11-5-3-2-4-6-11;1-5-4-6(2)10-7(3)8(5)9/h2-10,23H,1H3,(H,19,20);4H,9H2,1-3H3
InChIKeyORUQWIOVCKILTP-UHFFFAOYSA-N
XLogP5.48
TPSA103.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.58
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(3-cyanophenyl)sulfamoyl]-4-methoxyphenyl]-5-phenyl-1,3-oxazole-2-carboxamide
CID 156859975
N-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)sulfamoyl]-4-methoxyphenyl]-5-phenyl-1,3-oxazole-2-carboxamide
CID 166755249
N-(4-methyl-1,3-thiazol-2-yl)-5-phenyl-1,3-oxazole-2-carboxamide
CID 16949632
N-(3,4-dimethylphenyl)-5-phenyl-1,3,4-oxadiazole-2-carboxamide
CID 110390940
3-(5-phenyl-1,3-oxazol-2-yl)-N-(2,4,6-trimethyl-3-pyridinyl)propanamide
CID 78837843
N-(3-acetamido-4-methoxyphenyl)-3-(5-phenyl-1,3-oxazol-2-yl)propanamide
CID 33308762
N-(3,4-dimethoxyphenyl)-5-methyl-1,3,4-oxadiazole-2-carboxamide
CID 110392915
N-(3,4-dimethoxyphenyl)-2-methyl-1,3-oxazole-5-carboxamide
CID 110702289
3-amino-N-(3,4-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 118940972
ethyl 2-methoxy-4-[(5-phenyl-1,3-oxazol-2-yl)amino]benzoate
CID 139225247
N-(3,4-dimethoxyphenyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 2366225
N-(3-chloro-4-methoxyphenyl)-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide
CID 26735908

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-3-sulfanylphenyl)-5-phenyl-1,3-oxazole-2-carboxamide;2,4,6-trimethylpyridin-3-amine?
The IUPAC name of N-(4-methoxy-3-sulfanylphenyl)-5-phenyl-1,3-oxazole-2-carboxamide;2,4,6-trimethylpyridin-3-amine (CID 156859864) is N-(4-methoxy-3-sulfanylphenyl)-5-phenyl-1,3-oxazole-2-carboxamide;2,4,6-trimethylpyridin-3-amine.
What is the SMILES notation for N-(4-methoxy-3-sulfanylphenyl)-5-phenyl-1,3-oxazole-2-carboxamide;2,4,6-trimethylpyridin-3-amine?
The canonical SMILES for N-(4-methoxy-3-sulfanylphenyl)-5-phenyl-1,3-oxazole-2-carboxamide;2,4,6-trimethylpyridin-3-amine is COc1ccc(NC(=O)c2ncc(-c3ccccc3)o2)cc1S.Cc1cc(C)c(N)c(C)n1.
What is the InChIKey of N-(4-methoxy-3-sulfanylphenyl)-5-phenyl-1,3-oxazole-2-carboxamide;2,4,6-trimethylpyridin-3-amine?
The InChIKey is ORUQWIOVCKILTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S.C8H12N2/c1-21-13-8-7-12(9-15(13)23)19-16(20)17-18-10-14(22-17)11-5-3-2-4-6-11;1-5-4-6(2)10-7(3)8(5)9/h2-10,23H,1H3,(H,19,20);4H,9H2,1-3H3.
What are the key properties of N-(4-methoxy-3-sulfanylphenyl)-5-phenyl-1,3-oxazole-2-carboxamide;2,4,6-trimethylpyridin-3-amine?
N-(4-methoxy-3-sulfanylphenyl)-5-phenyl-1,3-oxazole-2-carboxamide;2,4,6-trimethylpyridin-3-amine has a molecular weight of 462.58 g/mol, XLogP of 5.48, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-3-sulfanylphenyl)-5-phenyl-1,3-oxazole-2-carboxamide;2,4,6-trimethylpyridin-3-amine is sourced from PubChem (CID 156859864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).