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

C21H26N2OS — CID 95288755

IUPAC(2S)-2-benzylsulfanyl-N-(4-piperidin-1-ylphenyl)propanamide
SMILESC[C@H](SCc1ccccc1)C(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C21H26N2OS/c1-17(25-16-18-8-4-2-5-9-18)21(24)22-19-10-12-20(13-11-19)23-14-6-3-7-15-23/h2,4-5,8-13,17H,3,6-7,14-16H2,1H3,(H,22,24)/t17-/m0/s1
InChIKeyKLXRSEWEBFLJPA-KRWDZBQOSA-N
MW354.52 g/mol
LogP4.94
Rot. Bonds6

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

(2S)-2-benzylsulfanyl-N-(4-piperidin-1-ylphenyl)propanamide (PubChem CID 95288755) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is (2S)-2-benzylsulfanyl-N-(4-piperidin-1-ylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-benzylsulfanyl-N-(4-piperidin-1-ylphenyl)propanamide
PubChem CID95288755
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC Name(2S)-2-benzylsulfanyl-N-(4-piperidin-1-ylphenyl)propanamide
SMILESC[C@H](SCc1ccccc1)C(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C21H26N2OS/c1-17(25-16-18-8-4-2-5-9-18)21(24)22-19-10-12-20(13-11-19)23-14-6-3-7-15-23/h2,4-5,8-13,17H,3,6-7,14-16H2,1H3,(H,22,24)/t17-/m0/s1
InChIKeyKLXRSEWEBFLJPA-KRWDZBQOSA-N
XLogP4.94
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 54.94
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-pyrrolidin-1-ylphenyl)propanamide
CID 100500248
(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
N-[4-(azepan-1-yl)phenyl]-2-phenylacetamide
CID 16620353
(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
(2S)-N-[4-(azepan-1-yl)phenyl]-2-chloropropanamide
CID 51869081
(2R)-2-amino-N-(4-piperidin-1-ylphenyl)propanamide
CID 54996178
(2R)-2-benzylsulfanyl-N-(3,4-dimethylphenyl)propanamide
CID 2271946

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzylsulfanyl-N-(4-piperidin-1-ylphenyl)propanamide?
The IUPAC name of (2S)-2-benzylsulfanyl-N-(4-piperidin-1-ylphenyl)propanamide (CID 95288755) is (2S)-2-benzylsulfanyl-N-(4-piperidin-1-ylphenyl)propanamide.
What is the SMILES notation for (2S)-2-benzylsulfanyl-N-(4-piperidin-1-ylphenyl)propanamide?
The canonical SMILES for (2S)-2-benzylsulfanyl-N-(4-piperidin-1-ylphenyl)propanamide is C[C@H](SCc1ccccc1)C(=O)Nc1ccc(N2CCCCC2)cc1.
What is the InChIKey of (2S)-2-benzylsulfanyl-N-(4-piperidin-1-ylphenyl)propanamide?
The InChIKey is KLXRSEWEBFLJPA-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26N2OS/c1-17(25-16-18-8-4-2-5-9-18)21(24)22-19-10-12-20(13-11-19)23-14-6-3-7-15-23/h2,4-5,8-13,17H,3,6-7,14-16H2,1H3,(H,22,24)/t17-/m0/s1.
What are the key properties of (2S)-2-benzylsulfanyl-N-(4-piperidin-1-ylphenyl)propanamide?
(2S)-2-benzylsulfanyl-N-(4-piperidin-1-ylphenyl)propanamide has a molecular weight of 354.52 g/mol, XLogP of 4.94, 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-piperidin-1-ylphenyl)propanamide is sourced from PubChem (CID 95288755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).