N-(3,7-dimethylocta-2,6-dienyl)-1,3-benzothiazole-6-carboxamide

C18H22N2OS — CID 68864330

IUPACN-(3,7-dimethylocta-2,6-dienyl)-1,3-benzothiazole-6-carboxamide
SMILESCC(C)=CCCC(C)=CCNC(=O)c1ccc2ncsc2c1
InChIInChI=1S/C18H22N2OS/c1-13(2)5-4-6-14(3)9-10-19-18(21)15-7-8-16-17(11-15)22-12-20-16/h5,7-9,11-12H,4,6,10H2,1-3H3,(H,19,21)
InChIKeyOQQBJBREWIVTLZ-UHFFFAOYSA-N
MW314.45 g/mol
LogP4.72
Rot. Bonds6

About N-(3,7-dimethylocta-2,6-dienyl)-1,3-benzothiazole-6-carboxamide

N-(3,7-dimethylocta-2,6-dienyl)-1,3-benzothiazole-6-carboxamide (PubChem CID 68864330) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is N-(3,7-dimethylocta-2,6-dienyl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(3,7-dimethylocta-2,6-dienyl)-1,3-benzothiazole-6-carboxamide
PubChem CID68864330
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC NameN-(3,7-dimethylocta-2,6-dienyl)-1,3-benzothiazole-6-carboxamide
SMILESCC(C)=CCCC(C)=CCNC(=O)c1ccc2ncsc2c1
InChIInChI=1S/C18H22N2OS/c1-13(2)5-4-6-14(3)9-10-19-18(21)15-7-8-16-17(11-15)22-12-20-16/h5,7-9,11-12H,4,6,10H2,1-3H3,(H,19,21)
InChIKeyOQQBJBREWIVTLZ-UHFFFAOYSA-N
XLogP4.72
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylprop-2-enyl)-1,3-benzothiazole-6-carboxamide
CID 114618628
N-(2-amino-2-methylpropyl)-1,3-benzothiazole-6-carboxamide
CID 23111144
N-but-2-ynyl-1,3-benzothiazole-6-carboxamide;ethane
CID 143657790
N-(2-ethyl-2-hydroxybutyl)-1,3-benzothiazole-6-carboxamide
CID 65112231
N-[[2-fluoro-3-(3-methylbut-2-enoxy)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
CID 59192156
N-[2-(5-acetylthiophen-2-yl)ethyl]-1,3-benzothiazole-6-carboxamide
CID 91817346
3-(1,3-benzothiazole-6-carbonylamino)butanoic acid
CID 43360749
4-(1,3-benzothiazole-6-carbonylamino)-4-methylpentanoic acid
CID 62041776
N-[2-ethyl-2-(hydroxymethyl)butyl]-1,3-benzothiazole-6-carboxamide
CID 103843357
N-[(4-hydroxycyclohexyl)methyl]-1,3-benzothiazole-6-carboxamide
CID 106122209
N-(2-methoxy-2-phenylbutyl)-1,3-benzothiazole-6-carboxamide
CID 90599506
N-(3-pyrrol-1-ylpropyl)-1,3-benzothiazole-6-carboxamide
CID 90500517

Frequently Asked Questions

What is the IUPAC name of N-(3,7-dimethylocta-2,6-dienyl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(3,7-dimethylocta-2,6-dienyl)-1,3-benzothiazole-6-carboxamide (CID 68864330) is N-(3,7-dimethylocta-2,6-dienyl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(3,7-dimethylocta-2,6-dienyl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(3,7-dimethylocta-2,6-dienyl)-1,3-benzothiazole-6-carboxamide is CC(C)=CCCC(C)=CCNC(=O)c1ccc2ncsc2c1.
What is the InChIKey of N-(3,7-dimethylocta-2,6-dienyl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is OQQBJBREWIVTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-13(2)5-4-6-14(3)9-10-19-18(21)15-7-8-16-17(11-15)22-12-20-16/h5,7-9,11-12H,4,6,10H2,1-3H3,(H,19,21).
What are the key properties of N-(3,7-dimethylocta-2,6-dienyl)-1,3-benzothiazole-6-carboxamide?
N-(3,7-dimethylocta-2,6-dienyl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 314.45 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,7-dimethylocta-2,6-dienyl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 68864330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).