(2S)-N-[4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]-2-methylsulfanylpropanamide

C17H26N2OS — CID 94885506

IUPAC(2S)-N-[4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]-2-methylsulfanylpropanamide
SMILESCS[C@@H](C)C(=O)Nc1ccc(CN2CCC[C@@H](C)C2)cc1
InChIInChI=1S/C17H26N2OS/c1-13-5-4-10-19(11-13)12-15-6-8-16(9-7-15)18-17(20)14(2)21-3/h6-9,13-14H,4-5,10-12H2,1-3H3,(H,18,20)/t13-,14+/m1/s1
InChIKeyHIKANEAPRBBLDM-KGLIPLIRSA-N
MW306.48 g/mol
LogP3.61
Rot. Bonds5

About (2S)-N-[4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]-2-methylsulfanylpropanamide

(2S)-N-[4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]-2-methylsulfanylpropanamide (PubChem CID 94885506) has the molecular formula C17H26N2OS and a molecular weight of 306.48 g/mol. Its IUPAC name is (2S)-N-[4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]-2-methylsulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]-2-methylsulfanylpropanamide
PubChem CID94885506
Molecular FormulaC17H26N2OS
Molecular Weight306.48 g/mol
Exact Mass306.18
IUPAC Name(2S)-N-[4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]-2-methylsulfanylpropanamide
SMILESCS[C@@H](C)C(=O)Nc1ccc(CN2CCC[C@@H](C)C2)cc1
InChIInChI=1S/C17H26N2OS/c1-13-5-4-10-19(11-13)12-15-6-8-16(9-7-15)18-17(20)14(2)21-3/h6-9,13-14H,4-5,10-12H2,1-3H3,(H,18,20)/t13-,14+/m1/s1
InChIKeyHIKANEAPRBBLDM-KGLIPLIRSA-N
XLogP3.61
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]butanamide;dihydrochloride
CID 119845028
2-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-3-phenylpropanamide;dihydrochloride
CID 119845000
4-[(3-methylpiperidin-1-yl)methyl]-N-propan-2-ylbenzamide
CID 43885844
N-(4-carbamoylphenyl)-4-[[(3S)-3-methylpiperidin-1-yl]methyl]benzamide
CID 38105189
N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-1,1-dioxothiolane-3-carboxamide
CID 55714823
2-methyl-N-[4-[2-[4-[(3-methylpiperidin-1-yl)methyl]anilino]-2-oxoethyl]-1,3-thiazol-2-yl]propanamide
CID 55798546
1-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]ethanone
CID 142372799
4-(aminomethyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride
CID 120938867
2-ethyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]butanamide
CID 60556525
3-methyl-1-[(4-propan-2-ylphenyl)methyl]piperidine
CID 58659547
methyl 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzoate
CID 782095
N-[4-(diethylaminomethyl)phenyl]-4-[[(3S)-3-methylpiperidin-1-yl]methyl]benzamide
CID 99953059

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]-2-methylsulfanylpropanamide?
The IUPAC name of (2S)-N-[4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]-2-methylsulfanylpropanamide (CID 94885506) is (2S)-N-[4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]-2-methylsulfanylpropanamide.
What is the SMILES notation for (2S)-N-[4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]-2-methylsulfanylpropanamide?
The canonical SMILES for (2S)-N-[4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]-2-methylsulfanylpropanamide is CS[C@@H](C)C(=O)Nc1ccc(CN2CCC[C@@H](C)C2)cc1.
What is the InChIKey of (2S)-N-[4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]-2-methylsulfanylpropanamide?
The InChIKey is HIKANEAPRBBLDM-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-13-5-4-10-19(11-13)12-15-6-8-16(9-7-15)18-17(20)14(2)21-3/h6-9,13-14H,4-5,10-12H2,1-3H3,(H,18,20)/t13-,14+/m1/s1.
What are the key properties of (2S)-N-[4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]-2-methylsulfanylpropanamide?
(2S)-N-[4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]-2-methylsulfanylpropanamide has a molecular weight of 306.48 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]-2-methylsulfanylpropanamide is sourced from PubChem (CID 94885506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).