3-methylsulfanyl-N-(4-pyrrolidin-1-ylphenyl)propanamide

C14H20N2OS — CID 18165019

IUPAC3-methylsulfanyl-N-(4-pyrrolidin-1-ylphenyl)propanamide
SMILESCSCCC(=O)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C14H20N2OS/c1-18-11-8-14(17)15-12-4-6-13(7-5-12)16-9-2-3-10-16/h4-7H,2-3,8-11H2,1H3,(H,15,17)
InChIKeyNEWDVQPEMQMHCA-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.98
Rot. Bonds5

About 3-methylsulfanyl-N-(4-pyrrolidin-1-ylphenyl)propanamide

3-methylsulfanyl-N-(4-pyrrolidin-1-ylphenyl)propanamide (PubChem CID 18165019) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 3-methylsulfanyl-N-(4-pyrrolidin-1-ylphenyl)propanamide.

Molecular Properties

Compound Name3-methylsulfanyl-N-(4-pyrrolidin-1-ylphenyl)propanamide
PubChem CID18165019
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name3-methylsulfanyl-N-(4-pyrrolidin-1-ylphenyl)propanamide
SMILESCSCCC(=O)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C14H20N2OS/c1-18-11-8-14(17)15-12-4-6-13(7-5-12)16-9-2-3-10-16/h4-7H,2-3,8-11H2,1H3,(H,15,17)
InChIKeyNEWDVQPEMQMHCA-UHFFFAOYSA-N
XLogP2.98
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.98
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

N-[4-(azepan-1-yl)phenyl]butanamide
CID 60593025
3-chloro-N-(4-pyrrolidin-1-ylphenyl)propanamide
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3-(4-pyrrolidin-1-ylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 109041751
N-(4-piperidin-1-ylphenyl)-3-(4-pyrrolidin-1-ylanilino)propanamide
CID 109041781
5-hydroxy-N-(4-pyrrolidin-1-ylphenyl)pentanamide
CID 79199227
3-acetamido-N-[4-(azepan-1-yl)phenyl]propanamide
CID 17462050
2-bromo-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 63680073
N-[4-(4-pyrrolidin-1-ylanilino)phenyl]propanamide
CID 112988748
3-(butylamino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 109012504
3-(4-ethylpiperazin-1-yl)-N-(4-piperidin-1-ylphenyl)propanamide
CID 109017734
3-(cyclopentylamino)-N-(4-piperidin-1-ylphenyl)propanamide
CID 109013734
N-(4-acetylphenyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
CID 108956184

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-N-(4-pyrrolidin-1-ylphenyl)propanamide?
The IUPAC name of 3-methylsulfanyl-N-(4-pyrrolidin-1-ylphenyl)propanamide (CID 18165019) is 3-methylsulfanyl-N-(4-pyrrolidin-1-ylphenyl)propanamide.
What is the SMILES notation for 3-methylsulfanyl-N-(4-pyrrolidin-1-ylphenyl)propanamide?
The canonical SMILES for 3-methylsulfanyl-N-(4-pyrrolidin-1-ylphenyl)propanamide is CSCCC(=O)Nc1ccc(N2CCCC2)cc1.
What is the InChIKey of 3-methylsulfanyl-N-(4-pyrrolidin-1-ylphenyl)propanamide?
The InChIKey is NEWDVQPEMQMHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-18-11-8-14(17)15-12-4-6-13(7-5-12)16-9-2-3-10-16/h4-7H,2-3,8-11H2,1H3,(H,15,17).
What are the key properties of 3-methylsulfanyl-N-(4-pyrrolidin-1-ylphenyl)propanamide?
3-methylsulfanyl-N-(4-pyrrolidin-1-ylphenyl)propanamide has a molecular weight of 264.39 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-N-(4-pyrrolidin-1-ylphenyl)propanamide is sourced from PubChem (CID 18165019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).