N-(6-amino-1,3-benzothiazol-2-yl)-3-[2-cyanoethyl(methyl)amino]propanamide

C14H17N5OS — CID 28527172

IUPACN-(6-amino-1,3-benzothiazol-2-yl)-3-[2-cyanoethyl(methyl)amino]propanamide
SMILESCN(CCC#N)CCC(=O)Nc1nc2ccc(N)cc2s1
InChIInChI=1S/C14H17N5OS/c1-19(7-2-6-15)8-5-13(20)18-14-17-11-4-3-10(16)9-12(11)21-14/h3-4,9H,2,5,7-8,16H2,1H3,(H,17,18,20)
InChIKeyBABYFJBISLAQIM-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.05
Rot. Bonds6

About N-(6-amino-1,3-benzothiazol-2-yl)-3-[2-cyanoethyl(methyl)amino]propanamide

N-(6-amino-1,3-benzothiazol-2-yl)-3-[2-cyanoethyl(methyl)amino]propanamide (PubChem CID 28527172) has the molecular formula C14H17N5OS and a molecular weight of 303.39 g/mol. Its IUPAC name is N-(6-amino-1,3-benzothiazol-2-yl)-3-[2-cyanoethyl(methyl)amino]propanamide.

Molecular Properties

Compound NameN-(6-amino-1,3-benzothiazol-2-yl)-3-[2-cyanoethyl(methyl)amino]propanamide
PubChem CID28527172
Molecular FormulaC14H17N5OS
Molecular Weight303.39 g/mol
Exact Mass303.12
IUPAC NameN-(6-amino-1,3-benzothiazol-2-yl)-3-[2-cyanoethyl(methyl)amino]propanamide
SMILESCN(CCC#N)CCC(=O)Nc1nc2ccc(N)cc2s1
InChIInChI=1S/C14H17N5OS/c1-19(7-2-6-15)8-5-13(20)18-14-17-11-4-3-10(16)9-12(11)21-14/h3-4,9H,2,5,7-8,16H2,1H3,(H,17,18,20)
InChIKeyBABYFJBISLAQIM-UHFFFAOYSA-N
XLogP2.05
TPSA95.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[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)-2-hydroxyacetamide
CID 43165023
N-(6-amino-1,3-benzothiazol-2-yl)-4-methylsulfinylbutanamide
CID 61288878
N-(6-amino-1,3-benzothiazol-2-yl)-3-tert-butylsulfanylpropanamide
CID 29295136
N-(6-amino-1,3-benzothiazol-2-yl)-3-(2-methylpropylsulfanyl)propanamide
CID 43125824
3-[butyl(methyl)amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 108806870
N-(6-amino-1,3-benzothiazol-2-yl)-2-butylsulfinylacetamide
CID 61287847
N-(6-amino-1,3-benzothiazol-2-yl)-2-[2-hydroxyethyl(methyl)amino]propanamide
CID 60960374
N-(6-amino-1,3-benzothiazol-2-yl)-4-(cyclopropylmethoxy)butanamide
CID 28535611
N-(6-amino-1,3-benzothiazol-2-yl)-2-(2-methoxyethylsulfinyl)acetamide
CID 61288036
N-(6-amino-1,3-benzothiazol-2-yl)-3-cyclobutyloxypropanamide
CID 62115980

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1,3-benzothiazol-2-yl)-3-[2-cyanoethyl(methyl)amino]propanamide?
The IUPAC name of N-(6-amino-1,3-benzothiazol-2-yl)-3-[2-cyanoethyl(methyl)amino]propanamide (CID 28527172) is N-(6-amino-1,3-benzothiazol-2-yl)-3-[2-cyanoethyl(methyl)amino]propanamide.
What is the SMILES notation for N-(6-amino-1,3-benzothiazol-2-yl)-3-[2-cyanoethyl(methyl)amino]propanamide?
The canonical SMILES for N-(6-amino-1,3-benzothiazol-2-yl)-3-[2-cyanoethyl(methyl)amino]propanamide is CN(CCC#N)CCC(=O)Nc1nc2ccc(N)cc2s1.
What is the InChIKey of N-(6-amino-1,3-benzothiazol-2-yl)-3-[2-cyanoethyl(methyl)amino]propanamide?
The InChIKey is BABYFJBISLAQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5OS/c1-19(7-2-6-15)8-5-13(20)18-14-17-11-4-3-10(16)9-12(11)21-14/h3-4,9H,2,5,7-8,16H2,1H3,(H,17,18,20).
What are the key properties of N-(6-amino-1,3-benzothiazol-2-yl)-3-[2-cyanoethyl(methyl)amino]propanamide?
N-(6-amino-1,3-benzothiazol-2-yl)-3-[2-cyanoethyl(methyl)amino]propanamide has a molecular weight of 303.39 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1,3-benzothiazol-2-yl)-3-[2-cyanoethyl(methyl)amino]propanamide is sourced from PubChem (CID 28527172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).