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

C15H21N3OS2 — CID 107749094

IUPACN-(6-amino-1,3-benzothiazol-2-yl)-2-(3-methylbutylsulfanyl)propanamide
SMILESCC(C)CCSC(C)C(=O)Nc1nc2ccc(N)cc2s1
InChIInChI=1S/C15H21N3OS2/c1-9(2)6-7-20-10(3)14(19)18-15-17-12-5-4-11(16)8-13(12)21-15/h4-5,8-10H,6-7,16H2,1-3H3,(H,17,18,19)
InChIKeyWOVFABZODMDRPD-UHFFFAOYSA-N
MW323.49 g/mol
LogP3.98
Rot. Bonds6

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

N-(6-amino-1,3-benzothiazol-2-yl)-2-(3-methylbutylsulfanyl)propanamide (PubChem CID 107749094) has the molecular formula C15H21N3OS2 and a molecular weight of 323.49 g/mol. Its IUPAC name is N-(6-amino-1,3-benzothiazol-2-yl)-2-(3-methylbutylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(6-amino-1,3-benzothiazol-2-yl)-2-(3-methylbutylsulfanyl)propanamide
PubChem CID107749094
Molecular FormulaC15H21N3OS2
Molecular Weight323.49 g/mol
Exact Mass323.11
IUPAC NameN-(6-amino-1,3-benzothiazol-2-yl)-2-(3-methylbutylsulfanyl)propanamide
SMILESCC(C)CCSC(C)C(=O)Nc1nc2ccc(N)cc2s1
InChIInChI=1S/C15H21N3OS2/c1-9(2)6-7-20-10(3)14(19)18-15-17-12-5-4-11(16)8-13(12)21-15/h4-5,8-10H,6-7,16H2,1-3H3,(H,17,18,19)
InChIKeyWOVFABZODMDRPD-UHFFFAOYSA-N
XLogP3.98
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.49
LogP ≤ 53.98
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-methylsulfanylpropanamide
CID 54907894
N-(6-amino-1,3-benzothiazol-2-yl)-2-hydroxypropanamide
CID 43164972
N-(6-amino-1,3-benzothiazol-2-yl)-3-(2-methylpropylsulfanyl)propanamide
CID 43125824
N-(6-amino-1,3-benzothiazol-2-yl)-2-methylsulfonylpropanamide
CID 61024285
N-(6-amino-1,3-benzothiazol-2-yl)-2-pentan-2-yloxypropanamide
CID 102980709
N-(6-amino-1,3-benzothiazol-2-yl)-2-[butan-2-yl(methyl)amino]propanamide
CID 43272521
N-(6-amino-1,3-benzothiazol-2-yl)-2-[2-hydroxyethyl(methyl)amino]propanamide
CID 60960374
2-N-(4-methylpentyl)-1,3-benzothiazole-2,6-diamine
CID 55175156
N-(6-amino-1,3-benzothiazol-2-yl)-2-hydroxyacetamide
CID 43165023
methyl 2-[(6-amino-1,3-benzothiazol-2-yl)amino]-4-methylpentanoate
CID 63231298
3,5-diamino-N-(6-amino-1,3-benzothiazol-2-yl)benzamide
CID 815525
N-(6-amino-1,3-benzothiazol-2-yl)-3-tert-butylsulfanylpropanamide
CID 29295136

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1,3-benzothiazol-2-yl)-2-(3-methylbutylsulfanyl)propanamide?
The IUPAC name of N-(6-amino-1,3-benzothiazol-2-yl)-2-(3-methylbutylsulfanyl)propanamide (CID 107749094) is N-(6-amino-1,3-benzothiazol-2-yl)-2-(3-methylbutylsulfanyl)propanamide.
What is the SMILES notation for N-(6-amino-1,3-benzothiazol-2-yl)-2-(3-methylbutylsulfanyl)propanamide?
The canonical SMILES for N-(6-amino-1,3-benzothiazol-2-yl)-2-(3-methylbutylsulfanyl)propanamide is CC(C)CCSC(C)C(=O)Nc1nc2ccc(N)cc2s1.
What is the InChIKey of N-(6-amino-1,3-benzothiazol-2-yl)-2-(3-methylbutylsulfanyl)propanamide?
The InChIKey is WOVFABZODMDRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS2/c1-9(2)6-7-20-10(3)14(19)18-15-17-12-5-4-11(16)8-13(12)21-15/h4-5,8-10H,6-7,16H2,1-3H3,(H,17,18,19).
What are the key properties of N-(6-amino-1,3-benzothiazol-2-yl)-2-(3-methylbutylsulfanyl)propanamide?
N-(6-amino-1,3-benzothiazol-2-yl)-2-(3-methylbutylsulfanyl)propanamide has a molecular weight of 323.49 g/mol, XLogP of 3.98, 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)-2-(3-methylbutylsulfanyl)propanamide is sourced from PubChem (CID 107749094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).