N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide

C21H20N6O3S — CID 55487782

IUPACN-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
SMILESO=C(CCc1nc(-c2ccncc2)no1)Nc1ccc2nc(N3CCOCC3)sc2c1
InChIInChI=1S/C21H20N6O3S/c28-18(3-4-19-25-20(26-30-19)14-5-7-22-8-6-14)23-15-1-2-16-17(13-15)31-21(24-16)27-9-11-29-12-10-27/h1-2,5-8,13H,3-4,9-12H2,(H,23,28)
InChIKeyRETRFDKAHZMVCB-UHFFFAOYSA-N
MW436.50 g/mol
LogP3.15
Rot. Bonds6

About N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide

N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide (PubChem CID 55487782) has the molecular formula C21H20N6O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide.

Molecular Properties

Compound NameN-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
PubChem CID55487782
Molecular FormulaC21H20N6O3S
Molecular Weight436.50 g/mol
Exact Mass436.13
IUPAC NameN-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
SMILESO=C(CCc1nc(-c2ccncc2)no1)Nc1ccc2nc(N3CCOCC3)sc2c1
InChIInChI=1S/C21H20N6O3S/c28-18(3-4-19-25-20(26-30-19)14-5-7-22-8-6-14)23-15-1-2-16-17(13-15)31-21(24-16)27-9-11-29-12-10-27/h1-2,5-8,13H,3-4,9-12H2,(H,23,28)
InChIKeyRETRFDKAHZMVCB-UHFFFAOYSA-N
XLogP3.15
TPSA106.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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N-(2-methyl-1,3-benzothiazol-6-yl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
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3-[(4-fluorophenyl)sulfonylamino]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide
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4-(2-fluorophenoxy)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)butanamide
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Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide?
The IUPAC name of N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide (CID 55487782) is N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide.
What is the SMILES notation for N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide?
The canonical SMILES for N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide is O=C(CCc1nc(-c2ccncc2)no1)Nc1ccc2nc(N3CCOCC3)sc2c1.
What is the InChIKey of N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide?
The InChIKey is RETRFDKAHZMVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S/c28-18(3-4-19-25-20(26-30-19)14-5-7-22-8-6-14)23-15-1-2-16-17(13-15)31-21(24-16)27-9-11-29-12-10-27/h1-2,5-8,13H,3-4,9-12H2,(H,23,28).
What are the key properties of N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide?
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide has a molecular weight of 436.50 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide is sourced from PubChem (CID 55487782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).