N-[5-(3-tert-butyl-1,2-oxazol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(oxan-4-ylsulfinyl)propanamide

C18H27N5O4S — CID 123643291

IUPACN-[5-(3-tert-butyl-1,2-oxazol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(oxan-4-ylsulfinyl)propanamide
SMILESCC(C)(C)c1cc(-c2nc(NC(=O)C(C)(C)S(=O)C3CCOCC3)n[nH]2)on1
InChIInChI=1S/C18H27N5O4S/c1-17(2,3)13-10-12(27-23-13)14-19-16(22-21-14)20-15(24)18(4,5)28(25)11-6-8-26-9-7-11/h10-11H,6-9H2,1-5H3,(H2,19,20,21,22,24)
InChIKeyFIBKETFQMFAPII-UHFFFAOYSA-N
MW409.51 g/mol
LogP2.40
Rot. Bonds5

About N-[5-(3-tert-butyl-1,2-oxazol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(oxan-4-ylsulfinyl)propanamide

N-[5-(3-tert-butyl-1,2-oxazol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(oxan-4-ylsulfinyl)propanamide (PubChem CID 123643291) has the molecular formula C18H27N5O4S and a molecular weight of 409.51 g/mol. Its IUPAC name is N-[5-(3-tert-butyl-1,2-oxazol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(oxan-4-ylsulfinyl)propanamide.

Molecular Properties

Compound NameN-[5-(3-tert-butyl-1,2-oxazol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(oxan-4-ylsulfinyl)propanamide
PubChem CID123643291
Molecular FormulaC18H27N5O4S
Molecular Weight409.51 g/mol
Exact Mass409.18
IUPAC NameN-[5-(3-tert-butyl-1,2-oxazol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(oxan-4-ylsulfinyl)propanamide
SMILESCC(C)(C)c1cc(-c2nc(NC(=O)C(C)(C)S(=O)C3CCOCC3)n[nH]2)on1
InChIInChI=1S/C18H27N5O4S/c1-17(2,3)13-10-12(27-23-13)14-19-16(22-21-14)20-15(24)18(4,5)28(25)11-6-8-26-9-7-11/h10-11H,6-9H2,1-5H3,(H2,19,20,21,22,24)
InChIKeyFIBKETFQMFAPII-UHFFFAOYSA-N
XLogP2.40
TPSA123.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-tert-butyl-1,2-oxazol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(oxan-4-ylsulfinyl)propanamide?
The IUPAC name of N-[5-(3-tert-butyl-1,2-oxazol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(oxan-4-ylsulfinyl)propanamide (CID 123643291) is N-[5-(3-tert-butyl-1,2-oxazol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(oxan-4-ylsulfinyl)propanamide.
What is the SMILES notation for N-[5-(3-tert-butyl-1,2-oxazol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(oxan-4-ylsulfinyl)propanamide?
The canonical SMILES for N-[5-(3-tert-butyl-1,2-oxazol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(oxan-4-ylsulfinyl)propanamide is CC(C)(C)c1cc(-c2nc(NC(=O)C(C)(C)S(=O)C3CCOCC3)n[nH]2)on1.
What is the InChIKey of N-[5-(3-tert-butyl-1,2-oxazol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(oxan-4-ylsulfinyl)propanamide?
The InChIKey is FIBKETFQMFAPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O4S/c1-17(2,3)13-10-12(27-23-13)14-19-16(22-21-14)20-15(24)18(4,5)28(25)11-6-8-26-9-7-11/h10-11H,6-9H2,1-5H3,(H2,19,20,21,22,24).
What are the key properties of N-[5-(3-tert-butyl-1,2-oxazol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(oxan-4-ylsulfinyl)propanamide?
N-[5-(3-tert-butyl-1,2-oxazol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(oxan-4-ylsulfinyl)propanamide has a molecular weight of 409.51 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-tert-butyl-1,2-oxazol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(oxan-4-ylsulfinyl)propanamide is sourced from PubChem (CID 123643291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).