[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] 3-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)propanoate

C16H18N4O3S — CID 95345703

IUPAC[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] 3-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)propanoate
SMILESCc1noc([C@H](C)OC(=O)CCSCc2cn3ccccc3n2)n1
InChIInChI=1S/C16H18N4O3S/c1-11(16-17-12(2)19-23-16)22-15(21)6-8-24-10-13-9-20-7-4-3-5-14(20)18-13/h3-5,7,9,11H,6,8,10H2,1-2H3/t11-/m0/s1
InChIKeyDCCAPUBQGPYDHF-NSHDSACASA-N
MW346.41 g/mol
LogP2.95
Rot. Bonds7

About [(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] 3-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)propanoate

[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] 3-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)propanoate (PubChem CID 95345703) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is [(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] 3-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)propanoate.

Molecular Properties

Compound Name[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] 3-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)propanoate
PubChem CID95345703
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] 3-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)propanoate
SMILESCc1noc([C@H](C)OC(=O)CCSCc2cn3ccccc3n2)n1
InChIInChI=1S/C16H18N4O3S/c1-11(16-17-12(2)19-23-16)22-15(21)6-8-24-10-13-9-20-7-4-3-5-14(20)18-13/h3-5,7,9,11H,6,8,10H2,1-2H3/t11-/m0/s1
InChIKeyDCCAPUBQGPYDHF-NSHDSACASA-N
XLogP2.95
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

imidazo[1,2-a]pyridin-2-ylmethyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
CID 7250479
3-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide
CID 25330826
N-[(2-fluorophenyl)methyl]-3-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)propanamide
CID 18152499
2-[(2-methylphenyl)methylsulfanylmethyl]imidazo[1,2-a]pyridine
CID 84603021
N-(1-hydroxypropan-2-yl)-2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzamide
CID 78857402
3-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 18268026
N-(imidazo[1,2-a]pyridin-2-ylmethyl)-2-methyl-3-methylsulfanylpropan-1-amine
CID 63964732
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)propanamide
CID 25405951
2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]imidazo[1,2-a]pyridine
CID 17307793
4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-N-methylbenzamide
CID 51335280
2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-N-[2-(2-methylphenyl)ethyl]benzamide
CID 31405985
2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-N-pyridin-2-ylbenzamide
CID 167974368

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] 3-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)propanoate?
The IUPAC name of [(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] 3-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)propanoate (CID 95345703) is [(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] 3-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)propanoate.
What is the SMILES notation for [(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] 3-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)propanoate?
The canonical SMILES for [(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] 3-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)propanoate is Cc1noc([C@H](C)OC(=O)CCSCc2cn3ccccc3n2)n1.
What is the InChIKey of [(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] 3-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)propanoate?
The InChIKey is DCCAPUBQGPYDHF-NSHDSACASA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-11(16-17-12(2)19-23-16)22-15(21)6-8-24-10-13-9-20-7-4-3-5-14(20)18-13/h3-5,7,9,11H,6,8,10H2,1-2H3/t11-/m0/s1.
What are the key properties of [(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] 3-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)propanoate?
[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] 3-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)propanoate has a molecular weight of 346.41 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] 3-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)propanoate is sourced from PubChem (CID 95345703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).