1-[(3S)-3-ethylmorpholin-4-yl]-3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one

C16H20N4O3S — CID 70770033

IUPAC1-[(3S)-3-ethylmorpholin-4-yl]-3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
SMILESCC[C@H]1COCCN1C(=O)CCSc1nnc(-c2ccncc2)o1
InChIInChI=1S/C16H20N4O3S/c1-2-13-11-22-9-8-20(13)14(21)5-10-24-16-19-18-15(23-16)12-3-6-17-7-4-12/h3-4,6-7,13H,2,5,8-11H2,1H3/t13-/m0/s1
InChIKeySDDKKYKLUCBPEU-ZDUSSCGKSA-N
MW348.43 g/mol
LogP2.25
Rot. Bonds6

About 1-[(3S)-3-ethylmorpholin-4-yl]-3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one

1-[(3S)-3-ethylmorpholin-4-yl]-3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one (PubChem CID 70770033) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 1-[(3S)-3-ethylmorpholin-4-yl]-3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-ethylmorpholin-4-yl]-3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
PubChem CID70770033
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name1-[(3S)-3-ethylmorpholin-4-yl]-3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
SMILESCC[C@H]1COCCN1C(=O)CCSc1nnc(-c2ccncc2)o1
InChIInChI=1S/C16H20N4O3S/c1-2-13-11-22-9-8-20(13)14(21)5-10-24-16-19-18-15(23-16)12-3-6-17-7-4-12/h3-4,6-7,13H,2,5,8-11H2,1H3/t13-/m0/s1
InChIKeySDDKKYKLUCBPEU-ZDUSSCGKSA-N
XLogP2.25
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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1-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
CID 135117764
2-pyridin-4-yl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole
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CID 3955284
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CID 131890257
5-(3-ethylmorpholin-4-yl)-5-oxopentanoic acid
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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-ethylmorpholin-4-yl]-3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one?
The IUPAC name of 1-[(3S)-3-ethylmorpholin-4-yl]-3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one (CID 70770033) is 1-[(3S)-3-ethylmorpholin-4-yl]-3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one.
What is the SMILES notation for 1-[(3S)-3-ethylmorpholin-4-yl]-3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one?
The canonical SMILES for 1-[(3S)-3-ethylmorpholin-4-yl]-3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one is CC[C@H]1COCCN1C(=O)CCSc1nnc(-c2ccncc2)o1.
What is the InChIKey of 1-[(3S)-3-ethylmorpholin-4-yl]-3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one?
The InChIKey is SDDKKYKLUCBPEU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-2-13-11-22-9-8-20(13)14(21)5-10-24-16-19-18-15(23-16)12-3-6-17-7-4-12/h3-4,6-7,13H,2,5,8-11H2,1H3/t13-/m0/s1.
What are the key properties of 1-[(3S)-3-ethylmorpholin-4-yl]-3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one?
1-[(3S)-3-ethylmorpholin-4-yl]-3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one has a molecular weight of 348.43 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-ethylmorpholin-4-yl]-3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 70770033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).