N-(1,3-benzothiazol-2-ylmethyl)hex-1-yn-3-amine

C14H16N2S — CID 106230034

IUPACN-(1,3-benzothiazol-2-ylmethyl)hex-1-yn-3-amine
SMILESC#CC(CCC)NCc1nc2ccccc2s1
InChIInChI=1S/C14H16N2S/c1-3-7-11(4-2)15-10-14-16-12-8-5-6-9-13(12)17-14/h2,5-6,8-9,11,15H,3,7,10H2,1H3
InChIKeyMAXIOESXBFHSKV-UHFFFAOYSA-N
MW244.36 g/mol
LogP3.19
Rot. Bonds5

About N-(1,3-benzothiazol-2-ylmethyl)hex-1-yn-3-amine

N-(1,3-benzothiazol-2-ylmethyl)hex-1-yn-3-amine (PubChem CID 106230034) has the molecular formula C14H16N2S and a molecular weight of 244.36 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)hex-1-yn-3-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)hex-1-yn-3-amine
PubChem CID106230034
Molecular FormulaC14H16N2S
Molecular Weight244.36 g/mol
Exact Mass244.10
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)hex-1-yn-3-amine
SMILESC#CC(CCC)NCc1nc2ccccc2s1
InChIInChI=1S/C14H16N2S/c1-3-7-11(4-2)15-10-14-16-12-8-5-6-9-13(12)17-14/h2,5-6,8-9,11,15H,3,7,10H2,1H3
InChIKeyMAXIOESXBFHSKV-UHFFFAOYSA-N
XLogP3.19
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)heptan-4-amine
CID 29275051
N-(1,3-benzothiazol-2-ylmethyl)-3-methylpentan-2-amine
CID 43204584
N-(quinolin-2-ylmethyl)hex-1-yn-3-amine
CID 106227146
N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-1-phenylpropan-1-amine
CID 43226409
(1S)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-chlorophenyl)ethanamine
CID 29054834
1-(1,3-benzothiazol-2-ylmethyl)-3-(2-hydroxypentyl)urea
CID 111337738
2-(2-chloropentyl)-1,3-benzothiazole
CID 63203228
1-(1,3-benzothiazol-2-yl)pentan-2-amine
CID 43118668
(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 28665251
N-(1,3-benzothiazol-2-ylmethyl)-1-cyclopentylethanamine
CID 62632788
N-(1,3-benzothiazol-2-ylmethyl)-1-(4-chlorophenyl)propan-1-amine
CID 43078244
2-prop-2-ynyl-1,3-benzothiazole
CID 79818504

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)hex-1-yn-3-amine?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)hex-1-yn-3-amine (CID 106230034) is N-(1,3-benzothiazol-2-ylmethyl)hex-1-yn-3-amine.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)hex-1-yn-3-amine?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)hex-1-yn-3-amine is C#CC(CCC)NCc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)hex-1-yn-3-amine?
The InChIKey is MAXIOESXBFHSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2S/c1-3-7-11(4-2)15-10-14-16-12-8-5-6-9-13(12)17-14/h2,5-6,8-9,11,15H,3,7,10H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)hex-1-yn-3-amine?
N-(1,3-benzothiazol-2-ylmethyl)hex-1-yn-3-amine has a molecular weight of 244.36 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)hex-1-yn-3-amine is sourced from PubChem (CID 106230034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).