N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-methyl-2-methylsulfonylpropanamide;N-(4-tert-butyl-1,3-thiazol-2-yl)-2-methyl-2-methylsulfonylpropanamide

C25H43N5O6S3 — CID 161102133

IUPACN-(3-tert-butyl-1-methylpyrazol-5-yl)-2-methyl-2-methylsulfonylpropanamide;N-(4-tert-butyl-1,3-thiazol-2-yl)-2-methyl-2-methylsulfonylpropanamide
SMILESCC(C)(C)c1csc(NC(=O)C(C)(C)S(C)(=O)=O)n1.Cn1nc(C(C)(C)C)cc1NC(=O)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C13H23N3O3S.C12H20N2O3S2/c1-12(2,3)9-8-10(16(6)15-9)14-11(17)13(4,5)20(7,18)19;1-11(2,3)8-7-18-10(13-8)14-9(15)12(4,5)19(6,16)17/h8H,1-7H3,(H,14,17);7H,1-6H3,(H,13,14,15)
InChIKeyUIOLRYWMAMLMMO-UHFFFAOYSA-N
MW605.85 g/mol
LogP3.68
Rot. Bonds6

About N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-methyl-2-methylsulfonylpropanamide;N-(4-tert-butyl-1,3-thiazol-2-yl)-2-methyl-2-methylsulfonylpropanamide

N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-methyl-2-methylsulfonylpropanamide;N-(4-tert-butyl-1,3-thiazol-2-yl)-2-methyl-2-methylsulfonylpropanamide (PubChem CID 161102133) has the molecular formula C25H43N5O6S3 and a molecular weight of 605.85 g/mol. Its IUPAC name is N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-methyl-2-methylsulfonylpropanamide;N-(4-tert-butyl-1,3-thiazol-2-yl)-2-methyl-2-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-(3-tert-butyl-1-methylpyrazol-5-yl)-2-methyl-2-methylsulfonylpropanamide;N-(4-tert-butyl-1,3-thiazol-2-yl)-2-methyl-2-methylsulfonylpropanamide
PubChem CID161102133
Molecular FormulaC25H43N5O6S3
Molecular Weight605.85 g/mol
Exact Mass605.24
IUPAC NameN-(3-tert-butyl-1-methylpyrazol-5-yl)-2-methyl-2-methylsulfonylpropanamide;N-(4-tert-butyl-1,3-thiazol-2-yl)-2-methyl-2-methylsulfonylpropanamide
SMILESCC(C)(C)c1csc(NC(=O)C(C)(C)S(C)(=O)=O)n1.Cn1nc(C(C)(C)C)cc1NC(=O)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C13H23N3O3S.C12H20N2O3S2/c1-12(2,3)9-8-10(16(6)15-9)14-11(17)13(4,5)20(7,18)19;1-11(2,3)8-7-18-10(13-8)14-9(15)12(4,5)19(6,16)17/h8H,1-7H3,(H,14,17);7H,1-6H3,(H,13,14,15)
InChIKeyUIOLRYWMAMLMMO-UHFFFAOYSA-N
XLogP3.68
TPSA157.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.85
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-methyl-2-methylsulfonylpropanamide;N-(4-tert-butyl-1,3-thiazol-2-yl)-2-methyl-2-methylsulfonylpropanamide?
The IUPAC name of N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-methyl-2-methylsulfonylpropanamide;N-(4-tert-butyl-1,3-thiazol-2-yl)-2-methyl-2-methylsulfonylpropanamide (CID 161102133) is N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-methyl-2-methylsulfonylpropanamide;N-(4-tert-butyl-1,3-thiazol-2-yl)-2-methyl-2-methylsulfonylpropanamide.
What is the SMILES notation for N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-methyl-2-methylsulfonylpropanamide;N-(4-tert-butyl-1,3-thiazol-2-yl)-2-methyl-2-methylsulfonylpropanamide?
The canonical SMILES for N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-methyl-2-methylsulfonylpropanamide;N-(4-tert-butyl-1,3-thiazol-2-yl)-2-methyl-2-methylsulfonylpropanamide is CC(C)(C)c1csc(NC(=O)C(C)(C)S(C)(=O)=O)n1.Cn1nc(C(C)(C)C)cc1NC(=O)C(C)(C)S(C)(=O)=O.
What is the InChIKey of N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-methyl-2-methylsulfonylpropanamide;N-(4-tert-butyl-1,3-thiazol-2-yl)-2-methyl-2-methylsulfonylpropanamide?
The InChIKey is UIOLRYWMAMLMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3S.C12H20N2O3S2/c1-12(2,3)9-8-10(16(6)15-9)14-11(17)13(4,5)20(7,18)19;1-11(2,3)8-7-18-10(13-8)14-9(15)12(4,5)19(6,16)17/h8H,1-7H3,(H,14,17);7H,1-6H3,(H,13,14,15).
What are the key properties of N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-methyl-2-methylsulfonylpropanamide;N-(4-tert-butyl-1,3-thiazol-2-yl)-2-methyl-2-methylsulfonylpropanamide?
N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-methyl-2-methylsulfonylpropanamide;N-(4-tert-butyl-1,3-thiazol-2-yl)-2-methyl-2-methylsulfonylpropanamide has a molecular weight of 605.85 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-methyl-2-methylsulfonylpropanamide;N-(4-tert-butyl-1,3-thiazol-2-yl)-2-methyl-2-methylsulfonylpropanamide is sourced from PubChem (CID 161102133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).