(1S)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine

C16H17N3S — CID 81405873

IUPAC(1S)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine
SMILESCC(N[C@@H](C)c1ccncc1)c1nc2ccccc2s1
InChIInChI=1S/C16H17N3S/c1-11(13-7-9-17-10-8-13)18-12(2)16-19-14-5-3-4-6-15(14)20-16/h3-12,18H,1-2H3/t11-,12?/m0/s1
InChIKeyAIWUVWAZUYMFMC-PXYINDEMSA-N
MW283.40 g/mol
LogP4.10
Rot. Bonds4

About (1S)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine

(1S)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine (PubChem CID 81405873) has the molecular formula C16H17N3S and a molecular weight of 283.40 g/mol. Its IUPAC name is (1S)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine.

Molecular Properties

Compound Name(1S)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine
PubChem CID81405873
Molecular FormulaC16H17N3S
Molecular Weight283.40 g/mol
Exact Mass283.11
IUPAC Name(1S)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine
SMILESCC(N[C@@H](C)c1ccncc1)c1nc2ccccc2s1
InChIInChI=1S/C16H17N3S/c1-11(13-7-9-17-10-8-13)18-12(2)16-19-14-5-3-4-6-15(14)20-16/h3-12,18H,1-2H3/t11-,12?/m0/s1
InChIKeyAIWUVWAZUYMFMC-PXYINDEMSA-N
XLogP4.10
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine
CID 81405707
N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine
CID 43181009
N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-thiophen-3-ylethanamine
CID 62841659
(1S)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-thiophen-2-ylethanamine
CID 81398235
1-phenyl-N-[(1R)-1-pyridin-4-ylethyl]ethanamine
CID 81405685
(1S)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-(2-chlorophenyl)ethanamine
CID 81374029
N-[1-(1,3-benzothiazol-2-yl)ethyl]but-3-yn-2-amine
CID 114414954
(1S)-N-[1-(1-benzothiophen-2-yl)ethyl]-1-pyridin-4-ylethanamine
CID 104982897
N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-methylsulfanylpropan-2-amine
CID 115721848
N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine
CID 43203650
N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-methoxypropan-2-amine
CID 43177919
2-[1-(1,3-benzothiazol-2-yl)ethylamino]propanamide
CID 43545365

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine?
The IUPAC name of (1S)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine (CID 81405873) is (1S)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine.
What is the SMILES notation for (1S)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine?
The canonical SMILES for (1S)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine is CC(N[C@@H](C)c1ccncc1)c1nc2ccccc2s1.
What is the InChIKey of (1S)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine?
The InChIKey is AIWUVWAZUYMFMC-PXYINDEMSA-N. The full InChI is InChI=1S/C16H17N3S/c1-11(13-7-9-17-10-8-13)18-12(2)16-19-14-5-3-4-6-15(14)20-16/h3-12,18H,1-2H3/t11-,12?/m0/s1.
What are the key properties of (1S)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine?
(1S)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine has a molecular weight of 283.40 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine is sourced from PubChem (CID 81405873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).