3-(1,3-benzothiazol-2-yl)-N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]propanamide

C20H21N3O2S — CID 91761395

IUPAC3-(1,3-benzothiazol-2-yl)-N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]propanamide
SMILESO=C(CCc1nc2ccccc2s1)NC(c1ccccn1)C1CC(O)C1
InChIInChI=1S/C20H21N3O2S/c24-14-11-13(12-14)20(16-6-3-4-10-21-16)23-18(25)8-9-19-22-15-5-1-2-7-17(15)26-19/h1-7,10,13-14,20,24H,8-9,11-12H2,(H,23,25)
InChIKeySVGXGEMUNPXAAZ-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.25
Rot. Bonds6

About 3-(1,3-benzothiazol-2-yl)-N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]propanamide

3-(1,3-benzothiazol-2-yl)-N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]propanamide (PubChem CID 91761395) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]propanamide
PubChem CID91761395
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]propanamide
SMILESO=C(CCc1nc2ccccc2s1)NC(c1ccccn1)C1CC(O)C1
InChIInChI=1S/C20H21N3O2S/c24-14-11-13(12-14)20(16-6-3-4-10-21-16)23-18(25)8-9-19-22-15-5-1-2-7-17(15)26-19/h1-7,10,13-14,20,24H,8-9,11-12H2,(H,23,25)
InChIKeySVGXGEMUNPXAAZ-UHFFFAOYSA-N
XLogP3.25
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]quinoline-2-carboxamide
CID 91787622
3-(1,3-benzothiazol-2-yl)-N-cyclopentylpropanamide
CID 9215184
(2S)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-2-phenylacetic acid
CID 94218622
3-(1,3-benzothiazol-2-yl)-N-cyclopropyl-N-[(1R)-1-pyridin-2-ylethyl]propanamide
CID 51966836
3-[3-(1,3-benzothiazol-2-yl)propanoylamino]butanoic acid
CID 43360732
3-(1,3-benzothiazol-2-yl)-N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide
CID 2401628
N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]-3-(2-oxo-3H-benzimidazol-1-yl)propanamide
CID 91782151
(2R)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-methylbutanoic acid
CID 79009269
N-(1-adamantyl)-3-(1,3-benzothiazol-2-yl)propanamide
CID 24679536
3-(1,3-benzothiazol-2-yl)-N-(1,1-diphenylpropan-2-yl)propanamide
CID 46432000
N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]-2-(1H-indol-3-yl)acetamide
CID 91777299
(2R)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate
CID 9292200

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]propanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]propanamide (CID 91761395) is 3-(1,3-benzothiazol-2-yl)-N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]propanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]propanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]propanamide is O=C(CCc1nc2ccccc2s1)NC(c1ccccn1)C1CC(O)C1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]propanamide?
The InChIKey is SVGXGEMUNPXAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c24-14-11-13(12-14)20(16-6-3-4-10-21-16)23-18(25)8-9-19-22-15-5-1-2-7-17(15)26-19/h1-7,10,13-14,20,24H,8-9,11-12H2,(H,23,25).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]propanamide?
3-(1,3-benzothiazol-2-yl)-N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]propanamide has a molecular weight of 367.47 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]propanamide is sourced from PubChem (CID 91761395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).