(2S)-2-benzylsulfanyl-N-(4-pyrrolidin-1-ylphenyl)propanamide

C20H24N2OS — CID 100500248

IUPAC(2S)-2-benzylsulfanyl-N-(4-pyrrolidin-1-ylphenyl)propanamide
SMILESC[C@H](SCc1ccccc1)C(=O)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C20H24N2OS/c1-16(24-15-17-7-3-2-4-8-17)20(23)21-18-9-11-19(12-10-18)22-13-5-6-14-22/h2-4,7-12,16H,5-6,13-15H2,1H3,(H,21,23)/t16-/m0/s1
InChIKeyZFXRICFMAFVJDC-INIZCTEOSA-N
MW340.49 g/mol
LogP4.55
Rot. Bonds6

About (2S)-2-benzylsulfanyl-N-(4-pyrrolidin-1-ylphenyl)propanamide

(2S)-2-benzylsulfanyl-N-(4-pyrrolidin-1-ylphenyl)propanamide (PubChem CID 100500248) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is (2S)-2-benzylsulfanyl-N-(4-pyrrolidin-1-ylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-benzylsulfanyl-N-(4-pyrrolidin-1-ylphenyl)propanamide
PubChem CID100500248
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC Name(2S)-2-benzylsulfanyl-N-(4-pyrrolidin-1-ylphenyl)propanamide
SMILESC[C@H](SCc1ccccc1)C(=O)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C20H24N2OS/c1-16(24-15-17-7-3-2-4-8-17)20(23)21-18-9-11-19(12-10-18)22-13-5-6-14-22/h2-4,7-12,16H,5-6,13-15H2,1H3,(H,21,23)/t16-/m0/s1
InChIKeyZFXRICFMAFVJDC-INIZCTEOSA-N
XLogP4.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-benzylsulfanyl-N-(4-piperidin-1-ylphenyl)propanamide
CID 95288755
(2S)-2-benzylsulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 52646335
2-benzylsulfanyl-N-(5-piperidin-1-yl-2-pyridinyl)propanamide
CID 60516460
N-[4-(azepan-1-yl)phenyl]-2-phenylmethoxypropanamide
CID 55649917
2-benzylsulfanyl-N-[3-(piperidin-1-ylmethyl)phenyl]propanamide
CID 55778351
2-benzylsulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 7922450
(2S)-2-benzylsulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 2647848
2-benzylsulfanyl-N-[4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)phenyl]propanamide
CID 112833356
(2R)-2-benzylsulfanyl-N-(3,4-dimethylphenyl)propanamide
CID 2271946
2-phenoxy-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 51157992
N-[4-(azepan-1-yl)phenyl]-2-phenylacetamide
CID 16620353
3-chloro-2-methyl-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 62727759

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzylsulfanyl-N-(4-pyrrolidin-1-ylphenyl)propanamide?
The IUPAC name of (2S)-2-benzylsulfanyl-N-(4-pyrrolidin-1-ylphenyl)propanamide (CID 100500248) is (2S)-2-benzylsulfanyl-N-(4-pyrrolidin-1-ylphenyl)propanamide.
What is the SMILES notation for (2S)-2-benzylsulfanyl-N-(4-pyrrolidin-1-ylphenyl)propanamide?
The canonical SMILES for (2S)-2-benzylsulfanyl-N-(4-pyrrolidin-1-ylphenyl)propanamide is C[C@H](SCc1ccccc1)C(=O)Nc1ccc(N2CCCC2)cc1.
What is the InChIKey of (2S)-2-benzylsulfanyl-N-(4-pyrrolidin-1-ylphenyl)propanamide?
The InChIKey is ZFXRICFMAFVJDC-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24N2OS/c1-16(24-15-17-7-3-2-4-8-17)20(23)21-18-9-11-19(12-10-18)22-13-5-6-14-22/h2-4,7-12,16H,5-6,13-15H2,1H3,(H,21,23)/t16-/m0/s1.
What are the key properties of (2S)-2-benzylsulfanyl-N-(4-pyrrolidin-1-ylphenyl)propanamide?
(2S)-2-benzylsulfanyl-N-(4-pyrrolidin-1-ylphenyl)propanamide has a molecular weight of 340.49 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzylsulfanyl-N-(4-pyrrolidin-1-ylphenyl)propanamide is sourced from PubChem (CID 100500248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).