N-(6-amino-1,3-benzothiazol-2-yl)-4-methylsulfinylbutanamide

C12H15N3O2S2 — CID 61288878

IUPACN-(6-amino-1,3-benzothiazol-2-yl)-4-methylsulfinylbutanamide
SMILESCS(=O)CCCC(=O)Nc1nc2ccc(N)cc2s1
InChIInChI=1S/C12H15N3O2S2/c1-19(17)6-2-3-11(16)15-12-14-9-5-4-8(13)7-10(9)18-12/h4-5,7H,2-3,6,13H2,1H3,(H,14,15,16)
InChIKeyXBUUADOTAYWOPA-UHFFFAOYSA-N
MW297.40 g/mol
LogP1.98
Rot. Bonds5

About N-(6-amino-1,3-benzothiazol-2-yl)-4-methylsulfinylbutanamide

N-(6-amino-1,3-benzothiazol-2-yl)-4-methylsulfinylbutanamide (PubChem CID 61288878) has the molecular formula C12H15N3O2S2 and a molecular weight of 297.40 g/mol. Its IUPAC name is N-(6-amino-1,3-benzothiazol-2-yl)-4-methylsulfinylbutanamide.

Molecular Properties

Compound NameN-(6-amino-1,3-benzothiazol-2-yl)-4-methylsulfinylbutanamide
PubChem CID61288878
Molecular FormulaC12H15N3O2S2
Molecular Weight297.40 g/mol
Exact Mass297.06
IUPAC NameN-(6-amino-1,3-benzothiazol-2-yl)-4-methylsulfinylbutanamide
SMILESCS(=O)CCCC(=O)Nc1nc2ccc(N)cc2s1
InChIInChI=1S/C12H15N3O2S2/c1-19(17)6-2-3-11(16)15-12-14-9-5-4-8(13)7-10(9)18-12/h4-5,7H,2-3,6,13H2,1H3,(H,14,15,16)
InChIKeyXBUUADOTAYWOPA-UHFFFAOYSA-N
XLogP1.98
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(6-amino-1,3-benzothiazol-2-yl)-2-butylsulfinylacetamide
CID 61287847
N-(6-amino-1,3-benzothiazol-2-yl)-2-hydroxyacetamide
CID 43165023
N-(6-amino-1,3-benzothiazol-2-yl)-3-tert-butylsulfanylpropanamide
CID 29295136
N-(6-amino-1,3-benzothiazol-2-yl)-2-(2-methoxyethylsulfinyl)acetamide
CID 61288036
N-(6-amino-1,3-benzothiazol-2-yl)-4-(cyclopropylmethoxy)butanamide
CID 28535611
N-(6-amino-1,3-benzothiazol-2-yl)-3-(2-methylpropylsulfanyl)propanamide
CID 43125824
N-(6-amino-1,3-benzothiazol-2-yl)-3-[2-cyanoethyl(methyl)amino]propanamide
CID 28527172
N-(6-amino-1,3-benzothiazol-2-yl)-2-cyclopentylsulfinylacetamide
CID 63115305
N-(6-amino-1,3-benzothiazol-2-yl)-2-[2-(dimethylamino)ethyl-methylamino]acetamide
CID 63693372
N-(6-amino-1,3-benzothiazol-2-yl)-2-[methyl(propyl)amino]acetamide
CID 43270858
N-(6-amino-1,3-benzothiazol-2-yl)-3-cyclobutyloxypropanamide
CID 62115980
N-(4-aminophenyl)-4-methylsulfinylbutanamide
CID 61288283

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1,3-benzothiazol-2-yl)-4-methylsulfinylbutanamide?
The IUPAC name of N-(6-amino-1,3-benzothiazol-2-yl)-4-methylsulfinylbutanamide (CID 61288878) is N-(6-amino-1,3-benzothiazol-2-yl)-4-methylsulfinylbutanamide.
What is the SMILES notation for N-(6-amino-1,3-benzothiazol-2-yl)-4-methylsulfinylbutanamide?
The canonical SMILES for N-(6-amino-1,3-benzothiazol-2-yl)-4-methylsulfinylbutanamide is CS(=O)CCCC(=O)Nc1nc2ccc(N)cc2s1.
What is the InChIKey of N-(6-amino-1,3-benzothiazol-2-yl)-4-methylsulfinylbutanamide?
The InChIKey is XBUUADOTAYWOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S2/c1-19(17)6-2-3-11(16)15-12-14-9-5-4-8(13)7-10(9)18-12/h4-5,7H,2-3,6,13H2,1H3,(H,14,15,16).
What are the key properties of N-(6-amino-1,3-benzothiazol-2-yl)-4-methylsulfinylbutanamide?
N-(6-amino-1,3-benzothiazol-2-yl)-4-methylsulfinylbutanamide has a molecular weight of 297.40 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1,3-benzothiazol-2-yl)-4-methylsulfinylbutanamide is sourced from PubChem (CID 61288878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).