(2S)-2-acetamido-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-4-methylsulfanylbutanamide

C18H25N3O3S — CID 131926992

IUPAC(2S)-2-acetamido-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](NC(C)=O)C(=O)Nc1ccc(N2CCCC2=O)c(C)c1
InChIInChI=1S/C18H25N3O3S/c1-12-11-14(6-7-16(12)21-9-4-5-17(21)23)20-18(24)15(8-10-25-3)19-13(2)22/h6-7,11,15H,4-5,8-10H2,1-3H3,(H,19,22)(H,20,24)/t15-/m0/s1
InChIKeyHDTHZTRSFLDLKG-HNNXBMFYSA-N
MW363.48 g/mol
LogP2.32
Rot. Bonds7

About (2S)-2-acetamido-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-4-methylsulfanylbutanamide

(2S)-2-acetamido-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-4-methylsulfanylbutanamide (PubChem CID 131926992) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-4-methylsulfanylbutanamide
PubChem CID131926992
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Name(2S)-2-acetamido-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](NC(C)=O)C(=O)Nc1ccc(N2CCCC2=O)c(C)c1
InChIInChI=1S/C18H25N3O3S/c1-12-11-14(6-7-16(12)21-9-4-5-17(21)23)20-18(24)15(8-10-25-3)19-13(2)22/h6-7,11,15H,4-5,8-10H2,1-3H3,(H,19,22)(H,20,24)/t15-/m0/s1
InChIKeyHDTHZTRSFLDLKG-HNNXBMFYSA-N
XLogP2.32
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-2-(propan-2-ylamino)acetamide
CID 60718577
N-[4-methylsulfanyl-1-oxo-1-[4-(2-oxopyrrolidin-1-yl)anilino]butan-2-yl]benzamide
CID 18271840
N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-2-methylsulfanylbenzamide
CID 42142736
N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanamide
CID 133160545
4-[[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]benzoic acid
CID 45393767
N'-(3,5-dimethylphenyl)-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 30679282
N'-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-N-(4-propan-2-ylphenyl)oxamide
CID 121054590
N'-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-N-propyloxamide
CID 30679260
(2R)-2-(carbamoylamino)-N-(3,4-dimethylphenyl)-4-methylsulfanylbutanamide
CID 9416153
2-(2,4-difluorophenoxy)-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]propanamide
CID 131949527
(2S)-2-acetamido-N-(2-methyl-1-benzofuran-5-yl)-4-methylsulfanylbutanamide
CID 131940697
5-chloro-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]pentanamide
CID 43347098

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-acetamido-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-4-methylsulfanylbutanamide (CID 131926992) is (2S)-2-acetamido-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-acetamido-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-4-methylsulfanylbutanamide is CSCC[C@H](NC(C)=O)C(=O)Nc1ccc(N2CCCC2=O)c(C)c1.
What is the InChIKey of (2S)-2-acetamido-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-4-methylsulfanylbutanamide?
The InChIKey is HDTHZTRSFLDLKG-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-12-11-14(6-7-16(12)21-9-4-5-17(21)23)20-18(24)15(8-10-25-3)19-13(2)22/h6-7,11,15H,4-5,8-10H2,1-3H3,(H,19,22)(H,20,24)/t15-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-4-methylsulfanylbutanamide?
(2S)-2-acetamido-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-4-methylsulfanylbutanamide has a molecular weight of 363.48 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 131926992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).