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

C18H27N5O5S — CID 51348120

IUPACN-[5-(3-tert-butyl-1,2-oxazol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(oxan-4-ylsulfonyl)propanamide
SMILESCC(C)(C)c1cc(-c2nc(NC(=O)C(C)(C)S(=O)(=O)C3CCOCC3)n[nH]2)on1
InChIInChI=1S/C18H27N5O5S/c1-17(2,3)13-10-12(28-23-13)14-19-16(22-21-14)20-15(24)18(4,5)29(25,26)11-6-8-27-9-7-11/h10-11H,6-9H2,1-5H3,(H2,19,20,21,22,24)
InChIKeySHFLLZWUVAIGII-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.07
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-ylsulfonyl)propanamide

N-[5-(3-tert-butyl-1,2-oxazol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(oxan-4-ylsulfonyl)propanamide (PubChem CID 51348120) has the molecular formula C18H27N5O5S and a molecular weight of 425.51 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-ylsulfonyl)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-ylsulfonyl)propanamide
PubChem CID51348120
Molecular FormulaC18H27N5O5S
Molecular Weight425.51 g/mol
Exact Mass425.17
IUPAC NameN-[5-(3-tert-butyl-1,2-oxazol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(oxan-4-ylsulfonyl)propanamide
SMILESCC(C)(C)c1cc(-c2nc(NC(=O)C(C)(C)S(=O)(=O)C3CCOCC3)n[nH]2)on1
InChIInChI=1S/C18H27N5O5S/c1-17(2,3)13-10-12(28-23-13)14-19-16(22-21-14)20-15(24)18(4,5)29(25,26)11-6-8-27-9-7-11/h10-11H,6-9H2,1-5H3,(H2,19,20,21,22,24)
InChIKeySHFLLZWUVAIGII-UHFFFAOYSA-N
XLogP2.07
TPSA140.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-ylsulfonyl)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-ylsulfonyl)propanamide (CID 51348120) is N-[5-(3-tert-butyl-1,2-oxazol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(oxan-4-ylsulfonyl)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-ylsulfonyl)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-ylsulfonyl)propanamide is CC(C)(C)c1cc(-c2nc(NC(=O)C(C)(C)S(=O)(=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-ylsulfonyl)propanamide?
The InChIKey is SHFLLZWUVAIGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O5S/c1-17(2,3)13-10-12(28-23-13)14-19-16(22-21-14)20-15(24)18(4,5)29(25,26)11-6-8-27-9-7-11/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-ylsulfonyl)propanamide?
N-[5-(3-tert-butyl-1,2-oxazol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(oxan-4-ylsulfonyl)propanamide has a molecular weight of 425.51 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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-ylsulfonyl)propanamide is sourced from PubChem (CID 51348120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).