N-(5-tert-butyl-1,2-oxazol-3-yl)-2-methyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methylsulfonyl]propanamide;N-(3-tert-butyl-1,2-oxazol-5-yl)-2-methyl-2-propylsulfonylpropanamide

C31H53N5O10S3 — CID 158704684

IUPACN-(5-tert-butyl-1,2-oxazol-3-yl)-2-methyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methylsulfonyl]propanamide;N-(3-tert-butyl-1,2-oxazol-5-yl)-2-methyl-2-propylsulfonylpropanamide
SMILESCC(C)(C)c1cc(NC(=O)C(C)(C)S(=O)(=O)CC2CCN(S(C)(=O)=O)C2)no1.CCCS(=O)(=O)C(C)(C)C(=O)Nc1cc(C(C)(C)C)no1
InChIInChI=1S/C17H29N3O6S2.C14H24N2O4S/c1-16(2,3)13-9-14(19-26-13)18-15(21)17(4,5)28(24,25)11-12-7-8-20(10-12)27(6,22)23;1-7-8-21(18,19)14(5,6)12(17)15-11-9-10(16-20-11)13(2,3)4/h9,12H,7-8,10-11H2,1-6H3,(H,18,19,21);9H,7-8H2,1-6H3,(H,15,17)
InChIKeyIHYVSIJRJUGWEO-UHFFFAOYSA-N
MW751.99 g/mol
LogP3.90
Rot. Bonds11

About N-(5-tert-butyl-1,2-oxazol-3-yl)-2-methyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methylsulfonyl]propanamide;N-(3-tert-butyl-1,2-oxazol-5-yl)-2-methyl-2-propylsulfonylpropanamide

N-(5-tert-butyl-1,2-oxazol-3-yl)-2-methyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methylsulfonyl]propanamide;N-(3-tert-butyl-1,2-oxazol-5-yl)-2-methyl-2-propylsulfonylpropanamide (PubChem CID 158704684) has the molecular formula C31H53N5O10S3 and a molecular weight of 751.99 g/mol. Its IUPAC name is N-(5-tert-butyl-1,2-oxazol-3-yl)-2-methyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methylsulfonyl]propanamide;N-(3-tert-butyl-1,2-oxazol-5-yl)-2-methyl-2-propylsulfonylpropanamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,2-oxazol-3-yl)-2-methyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methylsulfonyl]propanamide;N-(3-tert-butyl-1,2-oxazol-5-yl)-2-methyl-2-propylsulfonylpropanamide
PubChem CID158704684
Molecular FormulaC31H53N5O10S3
Molecular Weight751.99 g/mol
Exact Mass751.30
IUPAC NameN-(5-tert-butyl-1,2-oxazol-3-yl)-2-methyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methylsulfonyl]propanamide;N-(3-tert-butyl-1,2-oxazol-5-yl)-2-methyl-2-propylsulfonylpropanamide
SMILESCC(C)(C)c1cc(NC(=O)C(C)(C)S(=O)(=O)CC2CCN(S(C)(=O)=O)C2)no1.CCCS(=O)(=O)C(C)(C)C(=O)Nc1cc(C(C)(C)C)no1
InChIInChI=1S/C17H29N3O6S2.C14H24N2O4S/c1-16(2,3)13-9-14(19-26-13)18-15(21)17(4,5)28(24,25)11-12-7-8-20(10-12)27(6,22)23;1-7-8-21(18,19)14(5,6)12(17)15-11-9-10(16-20-11)13(2,3)4/h9,12H,7-8,10-11H2,1-6H3,(H,18,19,21);9H,7-8H2,1-6H3,(H,15,17)
InChIKeyIHYVSIJRJUGWEO-UHFFFAOYSA-N
XLogP3.90
TPSA215.92 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.99
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-2-methyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methylsulfonyl]propanamide;N-(3-tert-butyl-1,2-oxazol-5-yl)-2-methyl-2-propylsulfonylpropanamide?
The IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-2-methyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methylsulfonyl]propanamide;N-(3-tert-butyl-1,2-oxazol-5-yl)-2-methyl-2-propylsulfonylpropanamide (CID 158704684) is N-(5-tert-butyl-1,2-oxazol-3-yl)-2-methyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methylsulfonyl]propanamide;N-(3-tert-butyl-1,2-oxazol-5-yl)-2-methyl-2-propylsulfonylpropanamide.
What is the SMILES notation for N-(5-tert-butyl-1,2-oxazol-3-yl)-2-methyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methylsulfonyl]propanamide;N-(3-tert-butyl-1,2-oxazol-5-yl)-2-methyl-2-propylsulfonylpropanamide?
The canonical SMILES for N-(5-tert-butyl-1,2-oxazol-3-yl)-2-methyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methylsulfonyl]propanamide;N-(3-tert-butyl-1,2-oxazol-5-yl)-2-methyl-2-propylsulfonylpropanamide is CC(C)(C)c1cc(NC(=O)C(C)(C)S(=O)(=O)CC2CCN(S(C)(=O)=O)C2)no1.CCCS(=O)(=O)C(C)(C)C(=O)Nc1cc(C(C)(C)C)no1.
What is the InChIKey of N-(5-tert-butyl-1,2-oxazol-3-yl)-2-methyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methylsulfonyl]propanamide;N-(3-tert-butyl-1,2-oxazol-5-yl)-2-methyl-2-propylsulfonylpropanamide?
The InChIKey is IHYVSIJRJUGWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O6S2.C14H24N2O4S/c1-16(2,3)13-9-14(19-26-13)18-15(21)17(4,5)28(24,25)11-12-7-8-20(10-12)27(6,22)23;1-7-8-21(18,19)14(5,6)12(17)15-11-9-10(16-20-11)13(2,3)4/h9,12H,7-8,10-11H2,1-6H3,(H,18,19,21);9H,7-8H2,1-6H3,(H,15,17).
What are the key properties of N-(5-tert-butyl-1,2-oxazol-3-yl)-2-methyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methylsulfonyl]propanamide;N-(3-tert-butyl-1,2-oxazol-5-yl)-2-methyl-2-propylsulfonylpropanamide?
N-(5-tert-butyl-1,2-oxazol-3-yl)-2-methyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methylsulfonyl]propanamide;N-(3-tert-butyl-1,2-oxazol-5-yl)-2-methyl-2-propylsulfonylpropanamide has a molecular weight of 751.99 g/mol, XLogP of 3.90, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,2-oxazol-3-yl)-2-methyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methylsulfonyl]propanamide;N-(3-tert-butyl-1,2-oxazol-5-yl)-2-methyl-2-propylsulfonylpropanamide is sourced from PubChem (CID 158704684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).