2-[(3-methylphenyl)methylsulfanyl]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]acetamide

C21H26N2OS — CID 56559198

IUPAC2-[(3-methylphenyl)methylsulfanyl]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]acetamide
SMILESCc1cccc(CSCC(=O)Nc2ccc(N3CCC(C)C3)cc2)c1
InChIInChI=1S/C21H26N2OS/c1-16-4-3-5-18(12-16)14-25-15-21(24)22-19-6-8-20(9-7-19)23-11-10-17(2)13-23/h3-9,12,17H,10-11,13-15H2,1-2H3,(H,22,24)
InChIKeyISAWVBNGTNZAGW-UHFFFAOYSA-N
MW354.52 g/mol
LogP4.71
Rot. Bonds6

About 2-[(3-methylphenyl)methylsulfanyl]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]acetamide

2-[(3-methylphenyl)methylsulfanyl]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]acetamide (PubChem CID 56559198) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methylsulfanyl]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(3-methylphenyl)methylsulfanyl]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]acetamide
PubChem CID56559198
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC Name2-[(3-methylphenyl)methylsulfanyl]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]acetamide
SMILESCc1cccc(CSCC(=O)Nc2ccc(N3CCC(C)C3)cc2)c1
InChIInChI=1S/C21H26N2OS/c1-16-4-3-5-18(12-16)14-25-15-21(24)22-19-6-8-20(9-7-19)23-11-10-17(2)13-23/h3-9,12,17H,10-11,13-15H2,1-2H3,(H,22,24)
InChIKeyISAWVBNGTNZAGW-UHFFFAOYSA-N
XLogP4.71
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 ≤ 54.71
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

2-[(3-methylphenyl)methylsulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 7914800
N-(4-ethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 733609
2-(3-methylphenoxy)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]propanamide
CID 56559429
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]acetamide
CID 56557895
N'-(3-methylphenyl)-N-[4-(4-methylpiperidin-1-yl)phenyl]oxamide
CID 108986740
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide
CID 42311026
2-[(3-methylphenyl)methylsulfanyl]-N-[4-(1,3-oxazol-5-yl)phenyl]acetamide
CID 87008284
N-[4-(4-methoxypiperidin-1-yl)phenyl]-3-(3-methylphenyl)propanamide
CID 90595766
2-[(4-methylphenyl)methylsulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 18270309
2-(3-aminophenyl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 28712286
2-hydroxy-5-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56559329
2-[(3-bromophenyl)methylsulfanyl]-N-(4-methylphenyl)acetamide
CID 7699280

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]acetamide?
The IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]acetamide (CID 56559198) is 2-[(3-methylphenyl)methylsulfanyl]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-[(3-methylphenyl)methylsulfanyl]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-[(3-methylphenyl)methylsulfanyl]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]acetamide is Cc1cccc(CSCC(=O)Nc2ccc(N3CCC(C)C3)cc2)c1.
What is the InChIKey of 2-[(3-methylphenyl)methylsulfanyl]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]acetamide?
The InChIKey is ISAWVBNGTNZAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2OS/c1-16-4-3-5-18(12-16)14-25-15-21(24)22-19-6-8-20(9-7-19)23-11-10-17(2)13-23/h3-9,12,17H,10-11,13-15H2,1-2H3,(H,22,24).
What are the key properties of 2-[(3-methylphenyl)methylsulfanyl]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]acetamide?
2-[(3-methylphenyl)methylsulfanyl]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]acetamide has a molecular weight of 354.52 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methylsulfanyl]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]acetamide is sourced from PubChem (CID 56559198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).