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

C17H25N5O5S — CID 51348411

IUPAC2-methyl-N-[5-(3-methyl-1,2-oxazol-5-yl)-1H-1,2,4-triazol-3-yl]-2-[2-(oxan-4-yl)ethylsulfonyl]propanamide
SMILESCc1cc(-c2nc(NC(=O)C(C)(C)S(=O)(=O)CCC3CCOCC3)n[nH]2)on1
InChIInChI=1S/C17H25N5O5S/c1-11-10-13(27-22-11)14-18-16(21-20-14)19-15(23)17(2,3)28(24,25)9-6-12-4-7-26-8-5-12/h10,12H,4-9H2,1-3H3,(H2,18,19,20,21,23)
InChIKeyITEWEGAFMJISKO-UHFFFAOYSA-N
MW411.48 g/mol
LogP1.72
Rot. Bonds7

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

2-methyl-N-[5-(3-methyl-1,2-oxazol-5-yl)-1H-1,2,4-triazol-3-yl]-2-[2-(oxan-4-yl)ethylsulfonyl]propanamide (PubChem CID 51348411) has the molecular formula C17H25N5O5S and a molecular weight of 411.48 g/mol. Its IUPAC name is 2-methyl-N-[5-(3-methyl-1,2-oxazol-5-yl)-1H-1,2,4-triazol-3-yl]-2-[2-(oxan-4-yl)ethylsulfonyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[5-(3-methyl-1,2-oxazol-5-yl)-1H-1,2,4-triazol-3-yl]-2-[2-(oxan-4-yl)ethylsulfonyl]propanamide
PubChem CID51348411
Molecular FormulaC17H25N5O5S
Molecular Weight411.48 g/mol
Exact Mass411.16
IUPAC Name2-methyl-N-[5-(3-methyl-1,2-oxazol-5-yl)-1H-1,2,4-triazol-3-yl]-2-[2-(oxan-4-yl)ethylsulfonyl]propanamide
SMILESCc1cc(-c2nc(NC(=O)C(C)(C)S(=O)(=O)CCC3CCOCC3)n[nH]2)on1
InChIInChI=1S/C17H25N5O5S/c1-11-10-13(27-22-11)14-18-16(21-20-14)19-15(23)17(2,3)28(24,25)9-6-12-4-7-26-8-5-12/h10,12H,4-9H2,1-3H3,(H2,18,19,20,21,23)
InChIKeyITEWEGAFMJISKO-UHFFFAOYSA-N
XLogP1.72
TPSA140.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[5-(3-methyl-1,2-oxazol-5-yl)-1H-1,2,4-triazol-3-yl]-2-[2-(oxan-4-yl)ethylsulfonyl]propanamide?
The IUPAC name of 2-methyl-N-[5-(3-methyl-1,2-oxazol-5-yl)-1H-1,2,4-triazol-3-yl]-2-[2-(oxan-4-yl)ethylsulfonyl]propanamide (CID 51348411) is 2-methyl-N-[5-(3-methyl-1,2-oxazol-5-yl)-1H-1,2,4-triazol-3-yl]-2-[2-(oxan-4-yl)ethylsulfonyl]propanamide.
What is the SMILES notation for 2-methyl-N-[5-(3-methyl-1,2-oxazol-5-yl)-1H-1,2,4-triazol-3-yl]-2-[2-(oxan-4-yl)ethylsulfonyl]propanamide?
The canonical SMILES for 2-methyl-N-[5-(3-methyl-1,2-oxazol-5-yl)-1H-1,2,4-triazol-3-yl]-2-[2-(oxan-4-yl)ethylsulfonyl]propanamide is Cc1cc(-c2nc(NC(=O)C(C)(C)S(=O)(=O)CCC3CCOCC3)n[nH]2)on1.
What is the InChIKey of 2-methyl-N-[5-(3-methyl-1,2-oxazol-5-yl)-1H-1,2,4-triazol-3-yl]-2-[2-(oxan-4-yl)ethylsulfonyl]propanamide?
The InChIKey is ITEWEGAFMJISKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O5S/c1-11-10-13(27-22-11)14-18-16(21-20-14)19-15(23)17(2,3)28(24,25)9-6-12-4-7-26-8-5-12/h10,12H,4-9H2,1-3H3,(H2,18,19,20,21,23).
What are the key properties of 2-methyl-N-[5-(3-methyl-1,2-oxazol-5-yl)-1H-1,2,4-triazol-3-yl]-2-[2-(oxan-4-yl)ethylsulfonyl]propanamide?
2-methyl-N-[5-(3-methyl-1,2-oxazol-5-yl)-1H-1,2,4-triazol-3-yl]-2-[2-(oxan-4-yl)ethylsulfonyl]propanamide has a molecular weight of 411.48 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[5-(3-methyl-1,2-oxazol-5-yl)-1H-1,2,4-triazol-3-yl]-2-[2-(oxan-4-yl)ethylsulfonyl]propanamide is sourced from PubChem (CID 51348411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).