2-methyl-N-[(2-methylsulfanylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]propanamide

C16H24N2OS — CID 44578313

IUPAC2-methyl-N-[(2-methylsulfanylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]propanamide
SMILESCSc1ccccc1CN(C(=O)C(C)C)[C@H]1CCNC1
InChIInChI=1S/C16H24N2OS/c1-12(2)16(19)18(14-8-9-17-10-14)11-13-6-4-5-7-15(13)20-3/h4-7,12,14,17H,8-11H2,1-3H3/t14-/m0/s1
InChIKeyNFXSKGKGQACNCS-AWEZNQCLSA-N
MW292.45 g/mol
LogP2.76
Rot. Bonds5

About 2-methyl-N-[(2-methylsulfanylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]propanamide

2-methyl-N-[(2-methylsulfanylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]propanamide (PubChem CID 44578313) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 2-methyl-N-[(2-methylsulfanylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[(2-methylsulfanylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]propanamide
PubChem CID44578313
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name2-methyl-N-[(2-methylsulfanylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]propanamide
SMILESCSc1ccccc1CN(C(=O)C(C)C)[C@H]1CCNC1
InChIInChI=1S/C16H24N2OS/c1-12(2)16(19)18(14-8-9-17-10-14)11-13-6-4-5-7-15(13)20-3/h4-7,12,14,17H,8-11H2,1-3H3/t14-/m0/s1
InChIKeyNFXSKGKGQACNCS-AWEZNQCLSA-N
XLogP2.76
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(2-methylsulfanylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]propanamide?
The IUPAC name of 2-methyl-N-[(2-methylsulfanylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]propanamide (CID 44578313) is 2-methyl-N-[(2-methylsulfanylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]propanamide.
What is the SMILES notation for 2-methyl-N-[(2-methylsulfanylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]propanamide?
The canonical SMILES for 2-methyl-N-[(2-methylsulfanylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]propanamide is CSc1ccccc1CN(C(=O)C(C)C)[C@H]1CCNC1.
What is the InChIKey of 2-methyl-N-[(2-methylsulfanylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]propanamide?
The InChIKey is NFXSKGKGQACNCS-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-12(2)16(19)18(14-8-9-17-10-14)11-13-6-4-5-7-15(13)20-3/h4-7,12,14,17H,8-11H2,1-3H3/t14-/m0/s1.
What are the key properties of 2-methyl-N-[(2-methylsulfanylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]propanamide?
2-methyl-N-[(2-methylsulfanylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]propanamide has a molecular weight of 292.45 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(2-methylsulfanylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]propanamide is sourced from PubChem (CID 44578313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).