N-(3,4-dihydroxy-1-phenylnon-8-yn-2-yl)-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide

C21H27N3O6S — CID 22394890

IUPACN-(3,4-dihydroxy-1-phenylnon-8-yn-2-yl)-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide
SMILESC#CCCCC(O)C(O)C(Cc1ccccc1)NC(=O)c1coc(N(C)S(C)(=O)=O)n1
InChIInChI=1S/C21H27N3O6S/c1-4-5-7-12-18(25)19(26)16(13-15-10-8-6-9-11-15)22-20(27)17-14-30-21(23-17)24(2)31(3,28)29/h1,6,8-11,14,16,18-19,25-26H,5,7,12-13H2,2-3H3,(H,22,27)
InChIKeySFEPQHQILIEWBE-UHFFFAOYSA-N
MW449.53 g/mol
LogP0.94
Rot. Bonds11

About N-(3,4-dihydroxy-1-phenylnon-8-yn-2-yl)-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide

N-(3,4-dihydroxy-1-phenylnon-8-yn-2-yl)-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide (PubChem CID 22394890) has the molecular formula C21H27N3O6S and a molecular weight of 449.53 g/mol. Its IUPAC name is N-(3,4-dihydroxy-1-phenylnon-8-yn-2-yl)-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydroxy-1-phenylnon-8-yn-2-yl)-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide
PubChem CID22394890
Molecular FormulaC21H27N3O6S
Molecular Weight449.53 g/mol
Exact Mass449.16
IUPAC NameN-(3,4-dihydroxy-1-phenylnon-8-yn-2-yl)-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide
SMILESC#CCCCC(O)C(O)C(Cc1ccccc1)NC(=O)c1coc(N(C)S(C)(=O)=O)n1
InChIInChI=1S/C21H27N3O6S/c1-4-5-7-12-18(25)19(26)16(13-15-10-8-6-9-11-15)22-20(27)17-14-30-21(23-17)24(2)31(3,28)29/h1,6,8-11,14,16,18-19,25-26H,5,7,12-13H2,2-3H3,(H,22,27)
InChIKeySFEPQHQILIEWBE-UHFFFAOYSA-N
XLogP0.94
TPSA132.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydroxy-1-phenylnon-8-yn-2-yl)-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-(3,4-dihydroxy-1-phenylnon-8-yn-2-yl)-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide (CID 22394890) is N-(3,4-dihydroxy-1-phenylnon-8-yn-2-yl)-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-(3,4-dihydroxy-1-phenylnon-8-yn-2-yl)-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(3,4-dihydroxy-1-phenylnon-8-yn-2-yl)-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide is C#CCCCC(O)C(O)C(Cc1ccccc1)NC(=O)c1coc(N(C)S(C)(=O)=O)n1.
What is the InChIKey of N-(3,4-dihydroxy-1-phenylnon-8-yn-2-yl)-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide?
The InChIKey is SFEPQHQILIEWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6S/c1-4-5-7-12-18(25)19(26)16(13-15-10-8-6-9-11-15)22-20(27)17-14-30-21(23-17)24(2)31(3,28)29/h1,6,8-11,14,16,18-19,25-26H,5,7,12-13H2,2-3H3,(H,22,27).
What are the key properties of N-(3,4-dihydroxy-1-phenylnon-8-yn-2-yl)-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide?
N-(3,4-dihydroxy-1-phenylnon-8-yn-2-yl)-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide has a molecular weight of 449.53 g/mol, XLogP of 0.94, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydroxy-1-phenylnon-8-yn-2-yl)-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 22394890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).