(1S)-3-methyl-1-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)butan-1-amine

C17H19N3S — CID 118864479

IUPAC(1S)-3-methyl-1-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)butan-1-amine
SMILESCC(C)C[C@H](N)c1nc2cc(-c3ccncc3)ccc2s1
InChIInChI=1S/C17H19N3S/c1-11(2)9-14(18)17-20-15-10-13(3-4-16(15)21-17)12-5-7-19-8-6-12/h3-8,10-11,14H,9,18H2,1-2H3/t14-/m0/s1
InChIKeyYQWLYIGOPQNZPV-AWEZNQCLSA-N
MW297.43 g/mol
LogP4.40
Rot. Bonds4

About (1S)-3-methyl-1-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)butan-1-amine

(1S)-3-methyl-1-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)butan-1-amine (PubChem CID 118864479) has the molecular formula C17H19N3S and a molecular weight of 297.43 g/mol. Its IUPAC name is (1S)-3-methyl-1-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)butan-1-amine.

Molecular Properties

Compound Name(1S)-3-methyl-1-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)butan-1-amine
PubChem CID118864479
Molecular FormulaC17H19N3S
Molecular Weight297.43 g/mol
Exact Mass297.13
IUPAC Name(1S)-3-methyl-1-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)butan-1-amine
SMILESCC(C)C[C@H](N)c1nc2cc(-c3ccncc3)ccc2s1
InChIInChI=1S/C17H19N3S/c1-11(2)9-14(18)17-20-15-10-13(3-4-16(15)21-17)12-5-7-19-8-6-12/h3-8,10-11,14H,9,18H2,1-2H3/t14-/m0/s1
InChIKeyYQWLYIGOPQNZPV-AWEZNQCLSA-N
XLogP4.40
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-3-methyl-1-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)butan-1-amine?
The IUPAC name of (1S)-3-methyl-1-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)butan-1-amine (CID 118864479) is (1S)-3-methyl-1-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)butan-1-amine.
What is the SMILES notation for (1S)-3-methyl-1-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)butan-1-amine?
The canonical SMILES for (1S)-3-methyl-1-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)butan-1-amine is CC(C)C[C@H](N)c1nc2cc(-c3ccncc3)ccc2s1.
What is the InChIKey of (1S)-3-methyl-1-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)butan-1-amine?
The InChIKey is YQWLYIGOPQNZPV-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19N3S/c1-11(2)9-14(18)17-20-15-10-13(3-4-16(15)21-17)12-5-7-19-8-6-12/h3-8,10-11,14H,9,18H2,1-2H3/t14-/m0/s1.
What are the key properties of (1S)-3-methyl-1-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)butan-1-amine?
(1S)-3-methyl-1-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)butan-1-amine has a molecular weight of 297.43 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-methyl-1-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)butan-1-amine is sourced from PubChem (CID 118864479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).