N-[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]thiomorpholine-4-carboxamide

C16H20N4O2S — CID 96543683

IUPACN-[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]thiomorpholine-4-carboxamide
SMILESC[C@H](NC(=O)N1CCSCC1)c1nc(Cc2ccccc2)no1
InChIInChI=1S/C16H20N4O2S/c1-12(17-16(21)20-7-9-23-10-8-20)15-18-14(19-22-15)11-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,17,21)/t12-/m0/s1
InChIKeyJDDJWJHTZCFHND-LBPRGKRZSA-N
MW332.43 g/mol
LogP2.48
Rot. Bonds4

About N-[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]thiomorpholine-4-carboxamide

N-[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]thiomorpholine-4-carboxamide (PubChem CID 96543683) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is N-[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]thiomorpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]thiomorpholine-4-carboxamide
PubChem CID96543683
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC NameN-[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]thiomorpholine-4-carboxamide
SMILESC[C@H](NC(=O)N1CCSCC1)c1nc(Cc2ccccc2)no1
InChIInChI=1S/C16H20N4O2S/c1-12(17-16(21)20-7-9-23-10-8-20)15-18-14(19-22-15)11-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,17,21)/t12-/m0/s1
InChIKeyJDDJWJHTZCFHND-LBPRGKRZSA-N
XLogP2.48
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2-methylpropanamide
CID 119344366
4-[(1R)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-N-methylpiperazine-1-carboxamide
CID 94172116
1-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111840880
1-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111841207
1-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-hydroxy-4-methylpentyl)urea
CID 111841214
1-[(3R,4S)-4-[[(1R)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-3-methylpiperidin-1-yl]ethanone
CID 98785189
2-amino-N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]pentanamide
CID 119344382
3-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-methylbutanoic acid
CID 103500383
N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-1-methylpiperidin-4-amine
CID 119138278
N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]propan-2-amine
CID 119138999
(2S)-2-amino-N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-4-methylsulfanylbutanamide
CID 119344376
4-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide
CID 112840289

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]thiomorpholine-4-carboxamide?
The IUPAC name of N-[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]thiomorpholine-4-carboxamide (CID 96543683) is N-[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]thiomorpholine-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]thiomorpholine-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]thiomorpholine-4-carboxamide is C[C@H](NC(=O)N1CCSCC1)c1nc(Cc2ccccc2)no1.
What is the InChIKey of N-[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]thiomorpholine-4-carboxamide?
The InChIKey is JDDJWJHTZCFHND-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-12(17-16(21)20-7-9-23-10-8-20)15-18-14(19-22-15)11-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,17,21)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]thiomorpholine-4-carboxamide?
N-[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]thiomorpholine-4-carboxamide has a molecular weight of 332.43 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]thiomorpholine-4-carboxamide is sourced from PubChem (CID 96543683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).