N-(1,3-benzothiazol-2-yl)-2-methyl-2-(oxan-4-ylmethylsulfonyl)propanamide

C17H22N2O4S2 — CID 25004712

IUPACN-(1,3-benzothiazol-2-yl)-2-methyl-2-(oxan-4-ylmethylsulfonyl)propanamide
SMILESCC(C)(C(=O)Nc1nc2ccccc2s1)S(=O)(=O)CC1CCOCC1
InChIInChI=1S/C17H22N2O4S2/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/h3-6,12H,7-11H2,1-2H3,(H,18,19,20)
InChIKeyGRINNAUYWPPPKE-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.85
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-2-methyl-2-(oxan-4-ylmethylsulfonyl)propanamide

N-(1,3-benzothiazol-2-yl)-2-methyl-2-(oxan-4-ylmethylsulfonyl)propanamide (PubChem CID 25004712) has the molecular formula C17H22N2O4S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-methyl-2-(oxan-4-ylmethylsulfonyl)propanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-methyl-2-(oxan-4-ylmethylsulfonyl)propanamide
PubChem CID25004712
Molecular FormulaC17H22N2O4S2
Molecular Weight382.51 g/mol
Exact Mass382.10
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-methyl-2-(oxan-4-ylmethylsulfonyl)propanamide
SMILESCC(C)(C(=O)Nc1nc2ccccc2s1)S(=O)(=O)CC1CCOCC1
InChIInChI=1S/C17H22N2O4S2/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/h3-6,12H,7-11H2,1-2H3,(H,18,19,20)
InChIKeyGRINNAUYWPPPKE-UHFFFAOYSA-N
XLogP2.85
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(1,3-benzothiazol-2-yl)-2-methyl-2-(oxan-4-ylmethylsulfonyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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-(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)-2-hydroxy-2-methylpropanamide
CID 103429378
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
3-(1,3-benzothiazol-2-ylamino)-2,2-dimethyl-3-oxopropanoic acid
CID 82813676
2-amino-N-(1,3-benzothiazol-2-yl)-2-methylpentanamide
CID 60846825
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
1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide
CID 171722456
N-(1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide
CID 710830
N-(1,3-benzothiazol-2-yl)-2-ethylsulfanyl-2-methyl-3-oxopentanamide
CID 54105241
N-(1,3-benzothiazol-2-yl)-4-ethylpiperidine-2-carboxamide
CID 114427950

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-methyl-2-(oxan-4-ylmethylsulfonyl)propanamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-methyl-2-(oxan-4-ylmethylsulfonyl)propanamide (CID 25004712) is N-(1,3-benzothiazol-2-yl)-2-methyl-2-(oxan-4-ylmethylsulfonyl)propanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-methyl-2-(oxan-4-ylmethylsulfonyl)propanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-methyl-2-(oxan-4-ylmethylsulfonyl)propanamide is CC(C)(C(=O)Nc1nc2ccccc2s1)S(=O)(=O)CC1CCOCC1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-methyl-2-(oxan-4-ylmethylsulfonyl)propanamide?
The InChIKey is GRINNAUYWPPPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S2/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/h3-6,12H,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-(1,3-benzothiazol-2-yl)-2-methyl-2-(oxan-4-ylmethylsulfonyl)propanamide has a molecular weight of 382.51 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 25004712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).