3-methyl-N-[4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]butanamide

C16H22N2O2S — CID 168669646

IUPAC3-methyl-N-[4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]butanamide
SMILESCC(C)CC(=O)Nc1ccc(N2CC(CS)CC2=O)cc1
InChIInChI=1S/C16H22N2O2S/c1-11(2)7-15(19)17-13-3-5-14(6-4-13)18-9-12(10-21)8-16(18)20/h3-6,11-12,21H,7-10H2,1-2H3,(H,17,19)
InChIKeyTZUIAGHZFXPFPC-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.95
Rot. Bonds5

About 3-methyl-N-[4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]butanamide

3-methyl-N-[4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]butanamide (PubChem CID 168669646) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 3-methyl-N-[4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]butanamide
PubChem CID168669646
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name3-methyl-N-[4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]butanamide
SMILESCC(C)CC(=O)Nc1ccc(N2CC(CS)CC2=O)cc1
InChIInChI=1S/C16H22N2O2S/c1-11(2)7-15(19)17-13-3-5-14(6-4-13)18-9-12(10-21)8-16(18)20/h3-6,11-12,21H,7-10H2,1-2H3,(H,17,19)
InChIKeyTZUIAGHZFXPFPC-UHFFFAOYSA-N
XLogP2.95
TPSA49.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]butanamide?
The IUPAC name of 3-methyl-N-[4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]butanamide (CID 168669646) is 3-methyl-N-[4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]butanamide.
What is the SMILES notation for 3-methyl-N-[4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]butanamide?
The canonical SMILES for 3-methyl-N-[4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]butanamide is CC(C)CC(=O)Nc1ccc(N2CC(CS)CC2=O)cc1.
What is the InChIKey of 3-methyl-N-[4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]butanamide?
The InChIKey is TZUIAGHZFXPFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-11(2)7-15(19)17-13-3-5-14(6-4-13)18-9-12(10-21)8-16(18)20/h3-6,11-12,21H,7-10H2,1-2H3,(H,17,19).
What are the key properties of 3-methyl-N-[4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]butanamide?
3-methyl-N-[4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]butanamide has a molecular weight of 306.43 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]butanamide is sourced from PubChem (CID 168669646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).