2-(1,3-benzothiazol-7-yl)-N-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-N-propylacetamide

C19H21N3O2S — CID 162379688

IUPAC2-(1,3-benzothiazol-7-yl)-N-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-N-propylacetamide
SMILESCCCN(C[C@@H](O)c1cccnc1)C(=O)Cc1cccc2ncsc12
InChIInChI=1S/C19H21N3O2S/c1-2-9-22(12-17(23)15-6-4-8-20-11-15)18(24)10-14-5-3-7-16-19(14)25-13-21-16/h3-8,11,13,17,23H,2,9-10,12H2,1H3/t17-/m1/s1
InChIKeyDFZQMNCHOYFHOR-QGZVFWFLSA-N
MW355.46 g/mol
LogP3.21
Rot. Bonds7

About 2-(1,3-benzothiazol-7-yl)-N-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-N-propylacetamide

2-(1,3-benzothiazol-7-yl)-N-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-N-propylacetamide (PubChem CID 162379688) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-7-yl)-N-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-N-propylacetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-7-yl)-N-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-N-propylacetamide
PubChem CID162379688
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name2-(1,3-benzothiazol-7-yl)-N-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-N-propylacetamide
SMILESCCCN(C[C@@H](O)c1cccnc1)C(=O)Cc1cccc2ncsc12
InChIInChI=1S/C19H21N3O2S/c1-2-9-22(12-17(23)15-6-4-8-20-11-15)18(24)10-14-5-3-7-16-19(14)25-13-21-16/h3-8,11,13,17,23H,2,9-10,12H2,1H3/t17-/m1/s1
InChIKeyDFZQMNCHOYFHOR-QGZVFWFLSA-N
XLogP3.21
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-7-yl)-N-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-N-propylacetamide?
The IUPAC name of 2-(1,3-benzothiazol-7-yl)-N-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-N-propylacetamide (CID 162379688) is 2-(1,3-benzothiazol-7-yl)-N-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-N-propylacetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-7-yl)-N-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-N-propylacetamide?
The canonical SMILES for 2-(1,3-benzothiazol-7-yl)-N-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-N-propylacetamide is CCCN(C[C@@H](O)c1cccnc1)C(=O)Cc1cccc2ncsc12.
What is the InChIKey of 2-(1,3-benzothiazol-7-yl)-N-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-N-propylacetamide?
The InChIKey is DFZQMNCHOYFHOR-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-2-9-22(12-17(23)15-6-4-8-20-11-15)18(24)10-14-5-3-7-16-19(14)25-13-21-16/h3-8,11,13,17,23H,2,9-10,12H2,1H3/t17-/m1/s1.
What are the key properties of 2-(1,3-benzothiazol-7-yl)-N-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-N-propylacetamide?
2-(1,3-benzothiazol-7-yl)-N-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-N-propylacetamide has a molecular weight of 355.46 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-7-yl)-N-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-N-propylacetamide is sourced from PubChem (CID 162379688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).