N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-pyrazol-1-ylpropan-1-amine

C15H18N4S — CID 115708583

IUPACN-[1-(1,3-benzothiazol-2-yl)ethyl]-3-pyrazol-1-ylpropan-1-amine
SMILESCC(NCCCn1cccn1)c1nc2ccccc2s1
InChIInChI=1S/C15H18N4S/c1-12(16-8-4-10-19-11-5-9-17-19)15-18-13-6-2-3-7-14(13)20-15/h2-3,5-7,9,11-12,16H,4,8,10H2,1H3
InChIKeyDOMNSVYPJFQNCP-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.23
Rot. Bonds6

About N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-pyrazol-1-ylpropan-1-amine

N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-pyrazol-1-ylpropan-1-amine (PubChem CID 115708583) has the molecular formula C15H18N4S and a molecular weight of 286.40 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-pyrazol-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-3-pyrazol-1-ylpropan-1-amine
PubChem CID115708583
Molecular FormulaC15H18N4S
Molecular Weight286.40 g/mol
Exact Mass286.13
IUPAC NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-3-pyrazol-1-ylpropan-1-amine
SMILESCC(NCCCn1cccn1)c1nc2ccccc2s1
InChIInChI=1S/C15H18N4S/c1-12(16-8-4-10-19-11-5-9-17-19)15-18-13-6-2-3-7-14(13)20-15/h2-3,5-7,9,11-12,16H,4,8,10H2,1H3
InChIKeyDOMNSVYPJFQNCP-UHFFFAOYSA-N
XLogP3.23
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 43181788
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-(2-methylimidazol-1-yl)butan-1-amine
CID 97232749
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 43179013
N-[1-(1-methylbenzimidazol-2-yl)ethyl]-3-pyrazol-1-ylpropan-1-amine
CID 115898295
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methylsulfinylpropan-1-amine
CID 113261728
1-(1,3-benzothiazol-2-yl)-N-(2-methylsulfanylethyl)ethanamine
CID 60672734
2-(1,3-benzothiazol-2-yl)-2-[2-(3-pyrazol-1-ylpropylamino)pyrimidin-4-yl]acetonitrile
CID 11360865
1-(1,3-benzothiazol-2-yl)-N-[2-(2-methylpropoxy)ethyl]ethanamine
CID 115713749
N-[1-(4-propan-2-ylphenyl)ethyl]-3-pyrazol-1-ylpropan-1-amine
CID 115708568
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N'-benzyl-N'-methylpropane-1,3-diamine
CID 113219610
N-(1-phenyl-2-pyrazol-1-ylethyl)-3-pyrazol-1-ylpropan-1-amine
CID 131952072
N-[(1S)-1-(3-methylphenyl)ethyl]-3-pyrazol-1-ylpropan-1-amine
CID 97229657

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-pyrazol-1-ylpropan-1-amine?
The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-pyrazol-1-ylpropan-1-amine (CID 115708583) is N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-pyrazol-1-ylpropan-1-amine.
What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-pyrazol-1-ylpropan-1-amine?
The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-pyrazol-1-ylpropan-1-amine is CC(NCCCn1cccn1)c1nc2ccccc2s1.
What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-pyrazol-1-ylpropan-1-amine?
The InChIKey is DOMNSVYPJFQNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4S/c1-12(16-8-4-10-19-11-5-9-17-19)15-18-13-6-2-3-7-14(13)20-15/h2-3,5-7,9,11-12,16H,4,8,10H2,1H3.
What are the key properties of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-pyrazol-1-ylpropan-1-amine?
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-pyrazol-1-ylpropan-1-amine has a molecular weight of 286.40 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-pyrazol-1-ylpropan-1-amine is sourced from PubChem (CID 115708583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).