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

C16H23N3S — CID 43181788

IUPACN-[1-(1,3-benzothiazol-2-yl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
SMILESCC(NCCCN1CCCC1)c1nc2ccccc2s1
InChIInChI=1S/C16H23N3S/c1-13(17-9-6-12-19-10-4-5-11-19)16-18-14-7-2-3-8-15(14)20-16/h2-3,7-8,13,17H,4-6,9-12H2,1H3
InChIKeyAQTCXGAODMSZBK-UHFFFAOYSA-N
MW289.45 g/mol
LogP3.43
Rot. Bonds6

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

N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine (PubChem CID 43181788) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
PubChem CID43181788
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
SMILESCC(NCCCN1CCCC1)c1nc2ccccc2s1
InChIInChI=1S/C16H23N3S/c1-13(17-9-6-12-19-10-4-5-11-19)16-18-14-7-2-3-8-15(14)20-16/h2-3,7-8,13,17H,4-6,9-12H2,1H3
InChIKeyAQTCXGAODMSZBK-UHFFFAOYSA-N
XLogP3.43
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-pyrazol-1-ylpropan-1-amine
CID 115708583
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methylsulfinylpropan-1-amine
CID 113261728
N-(3-pyrrolidin-1-ylpropyl)-1,3-benzothiazol-2-amine
CID 60666991
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 43179013
1-(1,3-benzothiazol-2-yl)-N-(2-cyclopentylethyl)ethanamine
CID 54932145
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-(2-methylimidazol-1-yl)butan-1-amine
CID 97232749
1-(1,3-benzothiazol-2-yl)-N-(2-methylsulfanylethyl)ethanamine
CID 60672734
1-(1,3-benzothiazol-2-yl)-N-[(1,4-dimethylpiperazin-2-yl)methyl]ethanamine
CID 63897986
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N'-cyclopropyl-N'-methylethane-1,2-diamine
CID 62976259
1-[[1-(1,3-benzothiazol-2-yl)ethylamino]methyl]-N,N-dimethylcyclopentan-1-amine
CID 78914354
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N'-benzyl-N'-methylpropane-1,3-diamine
CID 113219610
N-[1-(2,6-difluorophenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 43203849

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine?
The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine (CID 43181788) is N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine.
What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine?
The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine is CC(NCCCN1CCCC1)c1nc2ccccc2s1.
What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine?
The InChIKey is AQTCXGAODMSZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-13(17-9-6-12-19-10-4-5-11-19)16-18-14-7-2-3-8-15(14)20-16/h2-3,7-8,13,17H,4-6,9-12H2,1H3.
What are the key properties of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine?
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine has a molecular weight of 289.45 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine is sourced from PubChem (CID 43181788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).