N-[(1S)-1-[4-(2-amino-2-oxoethoxy)phenyl]ethyl]-4-thiophen-2-ylbutanamide

C18H22N2O3S — CID 96509347

IUPACN-[(1S)-1-[4-(2-amino-2-oxoethoxy)phenyl]ethyl]-4-thiophen-2-ylbutanamide
SMILESC[C@H](NC(=O)CCCc1cccs1)c1ccc(OCC(N)=O)cc1
InChIInChI=1S/C18H22N2O3S/c1-13(14-7-9-15(10-8-14)23-12-17(19)21)20-18(22)6-2-4-16-5-3-11-24-16/h3,5,7-11,13H,2,4,6,12H2,1H3,(H2,19,21)(H,20,22)/t13-/m0/s1
InChIKeyRMABFOPPULEUIG-ZDUSSCGKSA-N
MW346.45 g/mol
LogP2.81
Rot. Bonds9

About N-[(1S)-1-[4-(2-amino-2-oxoethoxy)phenyl]ethyl]-4-thiophen-2-ylbutanamide

N-[(1S)-1-[4-(2-amino-2-oxoethoxy)phenyl]ethyl]-4-thiophen-2-ylbutanamide (PubChem CID 96509347) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is N-[(1S)-1-[4-(2-amino-2-oxoethoxy)phenyl]ethyl]-4-thiophen-2-ylbutanamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-(2-amino-2-oxoethoxy)phenyl]ethyl]-4-thiophen-2-ylbutanamide
PubChem CID96509347
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC NameN-[(1S)-1-[4-(2-amino-2-oxoethoxy)phenyl]ethyl]-4-thiophen-2-ylbutanamide
SMILESC[C@H](NC(=O)CCCc1cccs1)c1ccc(OCC(N)=O)cc1
InChIInChI=1S/C18H22N2O3S/c1-13(14-7-9-15(10-8-14)23-12-17(19)21)20-18(22)6-2-4-16-5-3-11-24-16/h3,5,7-11,13H,2,4,6,12H2,1H3,(H2,19,21)(H,20,22)/t13-/m0/s1
InChIKeyRMABFOPPULEUIG-ZDUSSCGKSA-N
XLogP2.81
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-[4-(2-amino-2-oxoethoxy)phenyl]ethyl]-4-phenylbutanamide
CID 96509361
N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-4-thiophen-2-ylbutanamide
CID 112765398
N-[1-(2-aminophenyl)ethyl]-4-thiophen-2-ylbutanamide
CID 43297812
ethyl 2-(4-thiophen-2-ylbutanoylamino)propanoate
CID 61343312
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-thiophen-2-ylbutanamide
CID 9477807
N'-[2-(4-ethylphenoxy)acetyl]-4-thiophen-2-ylbutanehydrazide
CID 9472040
N-(2-methylpropoxy)-4-thiophen-2-ylbutanamide
CID 115409895
N-(1-methoxypropan-2-yl)-4-thiophen-2-ylbutanamide
CID 78785345
4-amino-4-oxo-2-(4-thiophen-2-ylbutanoylamino)butanoic acid
CID 43175940
[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 8569297
N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-4-thiophen-2-ylbutanamide
CID 51726837
N-[(1R)-1-(5-chlorothiophen-2-yl)ethyl]-4-thiophen-2-ylbutanamide
CID 51726838

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-(2-amino-2-oxoethoxy)phenyl]ethyl]-4-thiophen-2-ylbutanamide?
The IUPAC name of N-[(1S)-1-[4-(2-amino-2-oxoethoxy)phenyl]ethyl]-4-thiophen-2-ylbutanamide (CID 96509347) is N-[(1S)-1-[4-(2-amino-2-oxoethoxy)phenyl]ethyl]-4-thiophen-2-ylbutanamide.
What is the SMILES notation for N-[(1S)-1-[4-(2-amino-2-oxoethoxy)phenyl]ethyl]-4-thiophen-2-ylbutanamide?
The canonical SMILES for N-[(1S)-1-[4-(2-amino-2-oxoethoxy)phenyl]ethyl]-4-thiophen-2-ylbutanamide is C[C@H](NC(=O)CCCc1cccs1)c1ccc(OCC(N)=O)cc1.
What is the InChIKey of N-[(1S)-1-[4-(2-amino-2-oxoethoxy)phenyl]ethyl]-4-thiophen-2-ylbutanamide?
The InChIKey is RMABFOPPULEUIG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-13(14-7-9-15(10-8-14)23-12-17(19)21)20-18(22)6-2-4-16-5-3-11-24-16/h3,5,7-11,13H,2,4,6,12H2,1H3,(H2,19,21)(H,20,22)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-[4-(2-amino-2-oxoethoxy)phenyl]ethyl]-4-thiophen-2-ylbutanamide?
N-[(1S)-1-[4-(2-amino-2-oxoethoxy)phenyl]ethyl]-4-thiophen-2-ylbutanamide has a molecular weight of 346.45 g/mol, XLogP of 2.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-(2-amino-2-oxoethoxy)phenyl]ethyl]-4-thiophen-2-ylbutanamide is sourced from PubChem (CID 96509347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).