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

C32H48N4O7S4 — CID 157193883

IUPACN-(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
SMILESCC(C)(C(=O)Nc1nc2ccccc2s1)S(=O)(=O)CC1CCOCC1.CCCS(=O)(=O)C(C)(C)C(=O)Nc1nc(C)c(C(C)(C)C)s1
InChIInChI=1S/C17H22N2O4S2.C15H26N2O3S2/c1-17(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;1-8-9-22(19,20)15(6,7)12(18)17-13-16-10(2)11(21-13)14(3,4)5/h3-6,12H,7-11H2,1-2H3,(H,18,19,20);8-9H2,1-7H3,(H,16,17,18)
InChIKeyAQABTOPMLYUFOP-UHFFFAOYSA-N
MW729.02 g/mol
LogP6.15
Rot. Bonds10

About 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

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 (PubChem CID 157193883) has the molecular formula C32H48N4O7S4 and a molecular weight of 729.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID157193883
Molecular FormulaC32H48N4O7S4
Molecular Weight729.02 g/mol
Exact Mass728.24
IUPAC NameN-(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
SMILESCC(C)(C(=O)Nc1nc2ccccc2s1)S(=O)(=O)CC1CCOCC1.CCCS(=O)(=O)C(C)(C)C(=O)Nc1nc(C)c(C(C)(C)C)s1
InChIInChI=1S/C17H22N2O4S2.C15H26N2O3S2/c1-17(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;1-8-9-22(19,20)15(6,7)12(18)17-13-16-10(2)11(21-13)14(3,4)5/h3-6,12H,7-11H2,1-2H3,(H,18,19,20);8-9H2,1-7H3,(H,16,17,18)
InChIKeyAQABTOPMLYUFOP-UHFFFAOYSA-N
XLogP6.15
TPSA161.49 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500729.02
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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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-4-methyl-1,3-thiazol-2-yl)-2-methyl-2-propylsulfonylpropanamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C(=O)Nc1nc2ccccc2s1)S(=O)(=O)CC1CCOCC1.CCCS(=O)(=O)C(C)(C)C(=O)Nc1nc(C)c(C(C)(C)C)s1.
What is the InChIKey of 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?
The InChIKey is AQABTOPMLYUFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S2.C15H26N2O3S2/c1-17(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;1-8-9-22(19,20)15(6,7)12(18)17-13-16-10(2)11(21-13)14(3,4)5/h3-6,12H,7-11H2,1-2H3,(H,18,19,20);8-9H2,1-7H3,(H,16,17,18).
What are the key properties of 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?
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 has a molecular weight of 729.02 g/mol, XLogP of 6.15, 10 rotatable bonds, 2 hydrogen bond donors, and 11 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-4-methyl-1,3-thiazol-2-yl)-2-methyl-2-propylsulfonylpropanamide is sourced from PubChem (CID 157193883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).