N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-2-[(3R)-pyrrolidin-3-yl]acetamide

C17H26N2OS — CID 99947871

IUPACN-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-2-[(3R)-pyrrolidin-3-yl]acetamide
SMILESCSc1cccc(CN(C(=O)C[C@H]2CCNC2)C(C)C)c1
InChIInChI=1S/C17H26N2OS/c1-13(2)19(17(20)10-14-7-8-18-11-14)12-15-5-4-6-16(9-15)21-3/h4-6,9,13-14,18H,7-8,10-12H2,1-3H3/t14-/m1/s1
InChIKeyXIDNBTGIDWAVIA-CQSZACIVSA-N
MW306.48 g/mol
LogP3.15
Rot. Bonds6

About N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-2-[(3R)-pyrrolidin-3-yl]acetamide

N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-2-[(3R)-pyrrolidin-3-yl]acetamide (PubChem CID 99947871) has the molecular formula C17H26N2OS and a molecular weight of 306.48 g/mol. Its IUPAC name is N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-2-[(3R)-pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-2-[(3R)-pyrrolidin-3-yl]acetamide
PubChem CID99947871
Molecular FormulaC17H26N2OS
Molecular Weight306.48 g/mol
Exact Mass306.18
IUPAC NameN-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-2-[(3R)-pyrrolidin-3-yl]acetamide
SMILESCSc1cccc(CN(C(=O)C[C@H]2CCNC2)C(C)C)c1
InChIInChI=1S/C17H26N2OS/c1-13(2)19(17(20)10-14-7-8-18-11-14)12-15-5-4-6-16(9-15)21-3/h4-6,9,13-14,18H,7-8,10-12H2,1-3H3/t14-/m1/s1
InChIKeyXIDNBTGIDWAVIA-CQSZACIVSA-N
XLogP3.15
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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N-[(3-chlorophenyl)methyl]-2-morpholin-2-yl-N-propan-2-ylacetamide
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cis-(1S,2R)-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
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N-methyl-N-[(3-methylsulfanylphenyl)methyl]-3-[(3R)-piperidin-3-yl]benzamide
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N-[(3-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-2-[(3R)-pyrrolidin-3-yl]acetamide
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N-[(3-methylsulfanylphenyl)methyl]-2-(4-oxoquinolin-1-yl)-N-propan-2-ylacetamide
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N-benzyl-N-[[(3R)-pyrrolidin-3-yl]methyl]propan-2-amine
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benzyl N-propan-2-yl-N-[[(3R)-pyrrolidin-3-yl]methyl]carbamate
CID 96555674
3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-ylpropanamide
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Frequently Asked Questions

What is the IUPAC name of N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-2-[(3R)-pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-2-[(3R)-pyrrolidin-3-yl]acetamide (CID 99947871) is N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-2-[(3R)-pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-2-[(3R)-pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-2-[(3R)-pyrrolidin-3-yl]acetamide is CSc1cccc(CN(C(=O)C[C@H]2CCNC2)C(C)C)c1.
What is the InChIKey of N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-2-[(3R)-pyrrolidin-3-yl]acetamide?
The InChIKey is XIDNBTGIDWAVIA-CQSZACIVSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-13(2)19(17(20)10-14-7-8-18-11-14)12-15-5-4-6-16(9-15)21-3/h4-6,9,13-14,18H,7-8,10-12H2,1-3H3/t14-/m1/s1.
What are the key properties of N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-2-[(3R)-pyrrolidin-3-yl]acetamide?
N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-2-[(3R)-pyrrolidin-3-yl]acetamide has a molecular weight of 306.48 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-2-[(3R)-pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 99947871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).