N-(1,3-benzothiazol-2-yl)-2-methyl-2-propylsulfonylpropanamide;N-(3-tert-butyl-1,2-oxazol-5-yl)-2-methyl-2-propylsulfonylpropanamide

C28H42N4O7S3 — CID 160584228

IUPACN-(1,3-benzothiazol-2-yl)-2-methyl-2-propylsulfonylpropanamide;N-(3-tert-butyl-1,2-oxazol-5-yl)-2-methyl-2-propylsulfonylpropanamide
SMILESCCCS(=O)(=O)C(C)(C)C(=O)Nc1cc(C(C)(C)C)no1.CCCS(=O)(=O)C(C)(C)C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C14H24N2O4S.C14H18N2O3S2/c1-7-8-21(18,19)14(5,6)12(17)15-11-9-10(16-20-11)13(2,3)4;1-4-9-21(18,19)14(2,3)12(17)16-13-15-10-7-5-6-8-11(10)20-13/h9H,7-8H2,1-6H3,(H,15,17);5-8H,4,9H2,1-3H3,(H,15,16,17)
InChIKeyRCEFYKRAZDURLJ-UHFFFAOYSA-N
MW642.87 g/mol
LogP5.35
Rot. Bonds10

About N-(1,3-benzothiazol-2-yl)-2-methyl-2-propylsulfonylpropanamide;N-(3-tert-butyl-1,2-oxazol-5-yl)-2-methyl-2-propylsulfonylpropanamide

N-(1,3-benzothiazol-2-yl)-2-methyl-2-propylsulfonylpropanamide;N-(3-tert-butyl-1,2-oxazol-5-yl)-2-methyl-2-propylsulfonylpropanamide (PubChem CID 160584228) has the molecular formula C28H42N4O7S3 and a molecular weight of 642.87 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-methyl-2-propylsulfonylpropanamide;N-(3-tert-butyl-1,2-oxazol-5-yl)-2-methyl-2-propylsulfonylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-methyl-2-propylsulfonylpropanamide;N-(3-tert-butyl-1,2-oxazol-5-yl)-2-methyl-2-propylsulfonylpropanamide
PubChem CID160584228
Molecular FormulaC28H42N4O7S3
Molecular Weight642.87 g/mol
Exact Mass642.22
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-methyl-2-propylsulfonylpropanamide;N-(3-tert-butyl-1,2-oxazol-5-yl)-2-methyl-2-propylsulfonylpropanamide
SMILESCCCS(=O)(=O)C(C)(C)C(=O)Nc1cc(C(C)(C)C)no1.CCCS(=O)(=O)C(C)(C)C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C14H24N2O4S.C14H18N2O3S2/c1-7-8-21(18,19)14(5,6)12(17)15-11-9-10(16-20-11)13(2,3)4;1-4-9-21(18,19)14(2,3)12(17)16-13-15-10-7-5-6-8-11(10)20-13/h9H,7-8H2,1-6H3,(H,15,17);5-8H,4,9H2,1-3H3,(H,15,16,17)
InChIKeyRCEFYKRAZDURLJ-UHFFFAOYSA-N
XLogP5.35
TPSA165.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.87
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-methyl-2-(oxan-4-ylmethylsulfonyl)propanamide;N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-2-methyl-2-propylsulfonylpropanamide
CID 157193883
N-(1,3-benzothiazol-2-yl)-2-methyl-2-(oxan-4-ylmethylsulfonyl)propanamide
CID 25004712
2-amino-N-(1,3-benzothiazol-2-yl)-2-methylpentanamide
CID 60846825
N-(1,3-benzothiazol-2-yl)-2-hydroxy-2-methylpropanamide
CID 103429378
3-(1,3-benzothiazol-2-ylamino)-2,2-dimethyl-3-oxopropanoic acid
CID 82813676
N-(1,3-benzothiazol-2-yl)-2-ethylsulfanyl-2-methyl-3-oxopentanamide
CID 54105241
N-(1,3-benzothiazol-2-yl)propane-1-sulfonamide
CID 60640584
N-(1,3-benzothiazol-2-yl)-2-methyl-2-(oxan-4-ylmethylsulfonyl)propanamide;N-(5-tert-butyl-1,2-oxazol-3-yl)-2-methyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methylsulfonyl]propanamide
CID 159754810
N-(1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide
CID 710830
N-(1,3-benzothiazol-2-yl)-3,3-bis(4-hydroxyphenyl)-2,2-dimethylpropanamide
CID 59232931
N-(1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide
CID 7578996
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-(cyclobutylmethylsulfonyl)-2-methylpropanamide;N-(3-tert-butyl-1,2-oxazol-5-yl)-2-(cyclopropylmethylsulfonyl)-2-methylpropanamide;N-(3-tert-butyl-1,2-oxazol-5-yl)-2-methyl-2-(3-methylbutylsulfonyl)propanamide;N-(3-tert-butyl-1,2-oxazol-5-yl)-2-methyl-2-(oxan-4-ylmethylsulfonyl)propanamide;N-(3-tert-butyl-1,2-oxazol-5-yl)-2-methyl-2-(oxan-4-ylsulfonyl)propanamide;N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyclopentylsulfonyl-2-methylpropanamide;2-cyclopentylsulfonyl-2-methyl-N-(5-phenyl-1H-1,2,4-triazol-3-yl)propanamide;2-methyl-2-(oxan-4-ylmethylsulfonyl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)propanamide
CID 173123498

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-methyl-2-propylsulfonylpropanamide;N-(3-tert-butyl-1,2-oxazol-5-yl)-2-methyl-2-propylsulfonylpropanamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-methyl-2-propylsulfonylpropanamide;N-(3-tert-butyl-1,2-oxazol-5-yl)-2-methyl-2-propylsulfonylpropanamide (CID 160584228) is N-(1,3-benzothiazol-2-yl)-2-methyl-2-propylsulfonylpropanamide;N-(3-tert-butyl-1,2-oxazol-5-yl)-2-methyl-2-propylsulfonylpropanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-methyl-2-propylsulfonylpropanamide;N-(3-tert-butyl-1,2-oxazol-5-yl)-2-methyl-2-propylsulfonylpropanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-methyl-2-propylsulfonylpropanamide;N-(3-tert-butyl-1,2-oxazol-5-yl)-2-methyl-2-propylsulfonylpropanamide is CCCS(=O)(=O)C(C)(C)C(=O)Nc1cc(C(C)(C)C)no1.CCCS(=O)(=O)C(C)(C)C(=O)Nc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-methyl-2-propylsulfonylpropanamide;N-(3-tert-butyl-1,2-oxazol-5-yl)-2-methyl-2-propylsulfonylpropanamide?
The InChIKey is RCEFYKRAZDURLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4S.C14H18N2O3S2/c1-7-8-21(18,19)14(5,6)12(17)15-11-9-10(16-20-11)13(2,3)4;1-4-9-21(18,19)14(2,3)12(17)16-13-15-10-7-5-6-8-11(10)20-13/h9H,7-8H2,1-6H3,(H,15,17);5-8H,4,9H2,1-3H3,(H,15,16,17).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-methyl-2-propylsulfonylpropanamide;N-(3-tert-butyl-1,2-oxazol-5-yl)-2-methyl-2-propylsulfonylpropanamide?
N-(1,3-benzothiazol-2-yl)-2-methyl-2-propylsulfonylpropanamide;N-(3-tert-butyl-1,2-oxazol-5-yl)-2-methyl-2-propylsulfonylpropanamide has a molecular weight of 642.87 g/mol, XLogP of 5.35, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-methyl-2-propylsulfonylpropanamide;N-(3-tert-butyl-1,2-oxazol-5-yl)-2-methyl-2-propylsulfonylpropanamide is sourced from PubChem (CID 160584228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).