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

C34H51N5O10S4 — CID 159754810

IUPACN-(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
SMILESCC(C)(C(=O)Nc1nc2ccccc2s1)S(=O)(=O)CC1CCOCC1.CC(C)(C)c1cc(NC(=O)C(C)(C)S(=O)(=O)CC2CCN(S(C)(=O)=O)C2)no1
InChIInChI=1S/C17H29N3O6S2.C17H22N2O4S2/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;1-17(2,25(21,22)11-12-7-9-23-10-8-12)15(20)19-16-18-13-5-3-4-6-14(13)24-16/h9,12H,7-8,10-11H2,1-6H3,(H,18,19,21);3-6,12H,7-11H2,1-2H3,(H,18,19,20)
InChIKeyNECUFSQGWATCBB-UHFFFAOYSA-N
MW818.07 g/mol
LogP4.24
Rot. Bonds11

About 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

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 (PubChem CID 159754810) has the molecular formula C34H51N5O10S4 and a molecular weight of 818.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID159754810
Molecular FormulaC34H51N5O10S4
Molecular Weight818.07 g/mol
Exact Mass817.25
IUPAC NameN-(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
SMILESCC(C)(C(=O)Nc1nc2ccccc2s1)S(=O)(=O)CC1CCOCC1.CC(C)(C)c1cc(NC(=O)C(C)(C)S(=O)(=O)CC2CCN(S(C)(=O)=O)C2)no1
InChIInChI=1S/C17H29N3O6S2.C17H22N2O4S2/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;1-17(2,25(21,22)11-12-7-9-23-10-8-12)15(20)19-16-18-13-5-3-4-6-14(13)24-16/h9,12H,7-8,10-11H2,1-6H3,(H,18,19,21);3-6,12H,7-11H2,1-2H3,(H,18,19,20)
InChIKeyNECUFSQGWATCBB-UHFFFAOYSA-N
XLogP4.24
TPSA212.01 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.07
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-methyl-2-(oxan-4-ylmethylsulfonyl)propanamide
CID 25004712
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
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
2-methyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2-(oxan-4-ylmethylsulfonyl)propanamide
CID 53239136
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
N-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-2-methyl-2-(oxan-4-ylmethylsulfonyl)propanamide
CID 45256132
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
N-(5-tert-butyl-1,2-oxazol-3-yl)-2-methyl-2-(2-methylpropylsulfonyl)propanamide
CID 25004378
N-(1,3-benzothiazol-2-yl)-2-hydroxy-2-methylpropanamide
CID 103429378
2-methyl-N-(1-methyl-3-phenylpyrazol-5-yl)-2-(oxan-4-ylmethylsulfonyl)propanamide;2-methyl-2-(oxan-4-ylmethylsulfonyl)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 68878810
N-(5-tert-butyl-1,2-oxazol-3-yl)-2-(2,5-dimethylthiophen-3-yl)sulfonyl-2-methylpropanamide
CID 58198607
1-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-N-(oxan-4-yl)-1,4-diazepane-1,4-dicarboxamide
CID 54583927

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C(=O)Nc1nc2ccccc2s1)S(=O)(=O)CC1CCOCC1.CC(C)(C)c1cc(NC(=O)C(C)(C)S(=O)(=O)CC2CCN(S(C)(=O)=O)C2)no1.
What is the InChIKey of 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?
The InChIKey is NECUFSQGWATCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O6S2.C17H22N2O4S2/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;1-17(2,25(21,22)11-12-7-9-23-10-8-12)15(20)19-16-18-13-5-3-4-6-14(13)24-16/h9,12H,7-8,10-11H2,1-6H3,(H,18,19,21);3-6,12H,7-11H2,1-2H3,(H,18,19,20).
What are the key properties of 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?
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 has a molecular weight of 818.07 g/mol, XLogP of 4.24, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159754810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).