N-[(1R)-3-methyl-1-phenylbutyl]-2-[(2-methylphenyl)methylsulfanyl]acetamide

C21H27NOS — CID 94019796

IUPACN-[(1R)-3-methyl-1-phenylbutyl]-2-[(2-methylphenyl)methylsulfanyl]acetamide
SMILESCc1ccccc1CSCC(=O)N[C@H](CC(C)C)c1ccccc1
InChIInChI=1S/C21H27NOS/c1-16(2)13-20(18-10-5-4-6-11-18)22-21(23)15-24-14-19-12-8-7-9-17(19)3/h4-12,16,20H,13-15H2,1-3H3,(H,22,23)/t20-/m1/s1
InChIKeyVGQZEKFWJBKYRK-HXUWFJFHSA-N
MW341.52 g/mol
LogP5.13
Rot. Bonds8

About N-[(1R)-3-methyl-1-phenylbutyl]-2-[(2-methylphenyl)methylsulfanyl]acetamide

N-[(1R)-3-methyl-1-phenylbutyl]-2-[(2-methylphenyl)methylsulfanyl]acetamide (PubChem CID 94019796) has the molecular formula C21H27NOS and a molecular weight of 341.52 g/mol. Its IUPAC name is N-[(1R)-3-methyl-1-phenylbutyl]-2-[(2-methylphenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-3-methyl-1-phenylbutyl]-2-[(2-methylphenyl)methylsulfanyl]acetamide
PubChem CID94019796
Molecular FormulaC21H27NOS
Molecular Weight341.52 g/mol
Exact Mass341.18
IUPAC NameN-[(1R)-3-methyl-1-phenylbutyl]-2-[(2-methylphenyl)methylsulfanyl]acetamide
SMILESCc1ccccc1CSCC(=O)N[C@H](CC(C)C)c1ccccc1
InChIInChI=1S/C21H27NOS/c1-16(2)13-20(18-10-5-4-6-11-18)22-21(23)15-24-14-19-12-8-7-9-17(19)3/h4-12,16,20H,13-15H2,1-3H3,(H,22,23)/t20-/m1/s1
InChIKeyVGQZEKFWJBKYRK-HXUWFJFHSA-N
XLogP5.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.52
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 99950892
N-[(1R)-3-methyl-1-phenylbutyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 30387665
N-[(1S)-1-(4-ethylphenyl)ethyl]-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 100609945
(2R)-2-amino-N-(3-methyl-1-phenylbutyl)propanamide
CID 78972266
N-[(1S)-3-methyl-1-phenylbutyl]-3,3-diphenylpropanamide
CID 38003610
2-[(2-methylphenyl)methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 875299
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 8538530
2-[(2-methylphenyl)methylsulfanyl]-N-(2-phenylethyl)acetamide
CID 846734
(2R)-N-[(1S)-3-methyl-1-phenylbutyl]-2-phenylsulfanylpropanamide
CID 93487870
2-benzylsulfanyl-N-[(1S)-1-phenylpropyl]acetamide
CID 30381565
2-methoxy-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 94870263
4-hydroxy-N-(3-methyl-1-phenylbutyl)pentanamide
CID 79201139

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-methyl-1-phenylbutyl]-2-[(2-methylphenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[(1R)-3-methyl-1-phenylbutyl]-2-[(2-methylphenyl)methylsulfanyl]acetamide (CID 94019796) is N-[(1R)-3-methyl-1-phenylbutyl]-2-[(2-methylphenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[(1R)-3-methyl-1-phenylbutyl]-2-[(2-methylphenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[(1R)-3-methyl-1-phenylbutyl]-2-[(2-methylphenyl)methylsulfanyl]acetamide is Cc1ccccc1CSCC(=O)N[C@H](CC(C)C)c1ccccc1.
What is the InChIKey of N-[(1R)-3-methyl-1-phenylbutyl]-2-[(2-methylphenyl)methylsulfanyl]acetamide?
The InChIKey is VGQZEKFWJBKYRK-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H27NOS/c1-16(2)13-20(18-10-5-4-6-11-18)22-21(23)15-24-14-19-12-8-7-9-17(19)3/h4-12,16,20H,13-15H2,1-3H3,(H,22,23)/t20-/m1/s1.
What are the key properties of N-[(1R)-3-methyl-1-phenylbutyl]-2-[(2-methylphenyl)methylsulfanyl]acetamide?
N-[(1R)-3-methyl-1-phenylbutyl]-2-[(2-methylphenyl)methylsulfanyl]acetamide has a molecular weight of 341.52 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3-methyl-1-phenylbutyl]-2-[(2-methylphenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 94019796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).