N-(6-amino-1,3-benzothiazol-2-yl)-3-(2-methylpropylsulfanyl)propanamide

C14H19N3OS2 — CID 43125824

IUPACN-(6-amino-1,3-benzothiazol-2-yl)-3-(2-methylpropylsulfanyl)propanamide
SMILESCC(C)CSCCC(=O)Nc1nc2ccc(N)cc2s1
InChIInChI=1S/C14H19N3OS2/c1-9(2)8-19-6-5-13(18)17-14-16-11-4-3-10(15)7-12(11)20-14/h3-4,7,9H,5-6,8,15H2,1-2H3,(H,16,17,18)
InChIKeyINPWDZWJMDXBPJ-UHFFFAOYSA-N
MW309.46 g/mol
LogP3.60
Rot. Bonds6

About N-(6-amino-1,3-benzothiazol-2-yl)-3-(2-methylpropylsulfanyl)propanamide

N-(6-amino-1,3-benzothiazol-2-yl)-3-(2-methylpropylsulfanyl)propanamide (PubChem CID 43125824) has the molecular formula C14H19N3OS2 and a molecular weight of 309.46 g/mol. Its IUPAC name is N-(6-amino-1,3-benzothiazol-2-yl)-3-(2-methylpropylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(6-amino-1,3-benzothiazol-2-yl)-3-(2-methylpropylsulfanyl)propanamide
PubChem CID43125824
Molecular FormulaC14H19N3OS2
Molecular Weight309.46 g/mol
Exact Mass309.10
IUPAC NameN-(6-amino-1,3-benzothiazol-2-yl)-3-(2-methylpropylsulfanyl)propanamide
SMILESCC(C)CSCCC(=O)Nc1nc2ccc(N)cc2s1
InChIInChI=1S/C14H19N3OS2/c1-9(2)8-19-6-5-13(18)17-14-16-11-4-3-10(15)7-12(11)20-14/h3-4,7,9H,5-6,8,15H2,1-2H3,(H,16,17,18)
InChIKeyINPWDZWJMDXBPJ-UHFFFAOYSA-N
XLogP3.60
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(6-amino-1,3-benzothiazol-2-yl)-3-tert-butylsulfanylpropanamide
CID 29295136
N-(6-amino-1,3-benzothiazol-2-yl)-2-hydroxyacetamide
CID 43165023
N-(6-amino-1,3-benzothiazol-2-yl)-4-methylsulfinylbutanamide
CID 61288878
N-(6-amino-1,3-benzothiazol-2-yl)-2-(3-methylbutylsulfanyl)propanamide
CID 107749094
N-(6-amino-1,3-benzothiazol-2-yl)-3-cyclobutyloxypropanamide
CID 62115980
N-(6-amino-1,3-benzothiazol-2-yl)-2-hydroxypropanamide
CID 43164972
N-(6-amino-1,3-benzothiazol-2-yl)-2-methylsulfanylpropanamide
CID 54907894
N-(6-amino-1,3-benzothiazol-2-yl)-2-[methyl(propyl)amino]acetamide
CID 43270858
N-(6-amino-1,3-benzothiazol-2-yl)-4-(cyclopropylmethoxy)butanamide
CID 28535611
N-(6-amino-1,3-benzothiazol-2-yl)-2-(3-ethoxycyclobutyl)acetamide
CID 103161486
N-(6-amino-1,3-benzothiazol-2-yl)-3-[2-cyanoethyl(methyl)amino]propanamide
CID 28527172
N-(6-amino-1,3-benzothiazol-2-yl)-3-(2-methylpyrrolidin-1-yl)propanamide
CID 60974238

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1,3-benzothiazol-2-yl)-3-(2-methylpropylsulfanyl)propanamide?
The IUPAC name of N-(6-amino-1,3-benzothiazol-2-yl)-3-(2-methylpropylsulfanyl)propanamide (CID 43125824) is N-(6-amino-1,3-benzothiazol-2-yl)-3-(2-methylpropylsulfanyl)propanamide.
What is the SMILES notation for N-(6-amino-1,3-benzothiazol-2-yl)-3-(2-methylpropylsulfanyl)propanamide?
The canonical SMILES for N-(6-amino-1,3-benzothiazol-2-yl)-3-(2-methylpropylsulfanyl)propanamide is CC(C)CSCCC(=O)Nc1nc2ccc(N)cc2s1.
What is the InChIKey of N-(6-amino-1,3-benzothiazol-2-yl)-3-(2-methylpropylsulfanyl)propanamide?
The InChIKey is INPWDZWJMDXBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS2/c1-9(2)8-19-6-5-13(18)17-14-16-11-4-3-10(15)7-12(11)20-14/h3-4,7,9H,5-6,8,15H2,1-2H3,(H,16,17,18).
What are the key properties of N-(6-amino-1,3-benzothiazol-2-yl)-3-(2-methylpropylsulfanyl)propanamide?
N-(6-amino-1,3-benzothiazol-2-yl)-3-(2-methylpropylsulfanyl)propanamide has a molecular weight of 309.46 g/mol, XLogP of 3.60, 6 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)-3-(2-methylpropylsulfanyl)propanamide is sourced from PubChem (CID 43125824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).