(2S)-N-(2-methoxyethyl)-2-[[5-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide

C14H25N4O3S+ — CID 9374472

IUPAC(2S)-N-(2-methoxyethyl)-2-[[5-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
SMILESCOCCNC(=O)[C@H](C)Sc1nnc(C[NH+]2CCCCC2)o1
InChIInChI=1S/C14H24N4O3S/c1-11(13(19)15-6-9-20-2)22-14-17-16-12(21-14)10-18-7-4-3-5-8-18/h11H,3-10H2,1-2H3,(H,15,19)/p+1/t11-/m0/s1
InChIKeyDIMZRXUPOTWGRR-NSHDSACASA-O
MW329.45 g/mol
LogP-0.12
Rot. Bonds8

About (2S)-N-(2-methoxyethyl)-2-[[5-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide

(2S)-N-(2-methoxyethyl)-2-[[5-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide (PubChem CID 9374472) has the molecular formula C14H25N4O3S+ and a molecular weight of 329.45 g/mol. Its IUPAC name is (2S)-N-(2-methoxyethyl)-2-[[5-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2-methoxyethyl)-2-[[5-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
PubChem CID9374472
Molecular FormulaC14H25N4O3S+
Molecular Weight329.45 g/mol
Exact Mass329.16
IUPAC Name(2S)-N-(2-methoxyethyl)-2-[[5-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
SMILESCOCCNC(=O)[C@H](C)Sc1nnc(C[NH+]2CCCCC2)o1
InChIInChI=1S/C14H24N4O3S/c1-11(13(19)15-6-9-20-2)22-14-17-16-12(21-14)10-18-7-4-3-5-8-18/h11H,3-10H2,1-2H3,(H,15,19)/p+1/t11-/m0/s1
InChIKeyDIMZRXUPOTWGRR-NSHDSACASA-O
XLogP-0.12
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-cyclopropyl-2-[[5-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 9374399
(2S)-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)propanamide
CID 9379423
(2S)-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)propanamide
CID 8948591
(2S)-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)propanamide
CID 9382584
dimethyl-[[5-[(2R)-1-oxo-1-(propylamino)propan-2-yl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]azanium
CID 9377617
N-tert-butyl-2-[[5-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9374378
(2R)-N-(2-methoxyethyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 39082812
2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-ynylpropanamide
CID 102630049
(2S)-N-(2-methoxyethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9378534
2-(4-aminophenyl)sulfanyl-N-(2-methoxyethyl)propanamide
CID 43299407
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-ynylpropanamide
CID 134037702
dimethyl-[[5-[(2R)-1-(methylamino)-1-oxopropan-2-yl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]azanium
CID 9377509

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-methoxyethyl)-2-[[5-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(2-methoxyethyl)-2-[[5-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide (CID 9374472) is (2S)-N-(2-methoxyethyl)-2-[[5-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(2-methoxyethyl)-2-[[5-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(2-methoxyethyl)-2-[[5-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide is COCCNC(=O)[C@H](C)Sc1nnc(C[NH+]2CCCCC2)o1.
What is the InChIKey of (2S)-N-(2-methoxyethyl)-2-[[5-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is DIMZRXUPOTWGRR-NSHDSACASA-O. The full InChI is InChI=1S/C14H24N4O3S/c1-11(13(19)15-6-9-20-2)22-14-17-16-12(21-14)10-18-7-4-3-5-8-18/h11H,3-10H2,1-2H3,(H,15,19)/p+1/t11-/m0/s1.
What are the key properties of (2S)-N-(2-methoxyethyl)-2-[[5-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
(2S)-N-(2-methoxyethyl)-2-[[5-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 329.45 g/mol, XLogP of -0.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-methoxyethyl)-2-[[5-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 9374472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).