(2S)-2-amino-N-methyl-4-methylsulfanyl-N-(1-phenylpiperidin-3-yl)butanamide

C17H27N3OS — CID 119889652

IUPAC(2S)-2-amino-N-methyl-4-methylsulfanyl-N-(1-phenylpiperidin-3-yl)butanamide
SMILESCSCC[C@H](N)C(=O)N(C)C1CCCN(c2ccccc2)C1
InChIInChI=1S/C17H27N3OS/c1-19(17(21)16(18)10-12-22-2)15-9-6-11-20(13-15)14-7-4-3-5-8-14/h3-5,7-8,15-16H,6,9-13,18H2,1-2H3/t15?,16-/m0/s1
InChIKeyDMOUTBYLHCHMOI-LYKKTTPLSA-N
MW321.49 g/mol
LogP2.19
Rot. Bonds6

About (2S)-2-amino-N-methyl-4-methylsulfanyl-N-(1-phenylpiperidin-3-yl)butanamide

(2S)-2-amino-N-methyl-4-methylsulfanyl-N-(1-phenylpiperidin-3-yl)butanamide (PubChem CID 119889652) has the molecular formula C17H27N3OS and a molecular weight of 321.49 g/mol. Its IUPAC name is (2S)-2-amino-N-methyl-4-methylsulfanyl-N-(1-phenylpiperidin-3-yl)butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-methyl-4-methylsulfanyl-N-(1-phenylpiperidin-3-yl)butanamide
PubChem CID119889652
Molecular FormulaC17H27N3OS
Molecular Weight321.49 g/mol
Exact Mass321.19
IUPAC Name(2S)-2-amino-N-methyl-4-methylsulfanyl-N-(1-phenylpiperidin-3-yl)butanamide
SMILESCSCC[C@H](N)C(=O)N(C)C1CCCN(c2ccccc2)C1
InChIInChI=1S/C17H27N3OS/c1-19(17(21)16(18)10-12-22-2)15-9-6-11-20(13-15)14-7-4-3-5-8-14/h3-5,7-8,15-16H,6,9-13,18H2,1-2H3/t15?,16-/m0/s1
InChIKeyDMOUTBYLHCHMOI-LYKKTTPLSA-N
XLogP2.19
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-methyl-4-methylsulfonyl-N-(1-phenylpiperidin-3-yl)butanamide
CID 119958110
(2S)-2-amino-N-cyclopentyl-N-methyl-4-methylsulfanylbutanamide
CID 61154669
3-ethyl-1-methyl-1-(1-phenylpiperidin-3-yl)urea
CID 136526166
(2R)-2-amino-N-methyl-N-(1-methylpiperidin-4-yl)-4-methylsulfanylbutanamide
CID 104906812
4-amino-N-methyl-N-(1-phenylpiperidin-3-yl)butanamide
CID 119889710
N-[(2R)-1-[methyl-[(3R)-1-phenylpiperidin-3-yl]amino]-1-oxopropan-2-yl]cyclobutanecarboxamide
CID 97061605
2-amino-N-methyl-N-(1-phenylpiperidin-3-yl)benzamide
CID 119947279
(2S)-2-amino-N-[(2R,4S)-1,2-dimethylpiperidin-4-yl]-N-methyl-4-methylsulfanylbutanamide
CID 125146497
(2S)-2-amino-4-methylsulfanyl-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 22691873
3-amino-N-methyl-N-(1-phenylpiperidin-3-yl)cyclohexane-1-carboxamide
CID 119889662
3-amino-N-methyl-N-(1-phenylpiperidin-3-yl)cyclohexane-1-carboxamide;dihydrochloride
CID 119889661
(2S)-2-amino-N-[(3R)-1-benzylpiperidin-3-yl]-N,3-dimethylbutanamide
CID 66563977

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-methyl-4-methylsulfanyl-N-(1-phenylpiperidin-3-yl)butanamide?
The IUPAC name of (2S)-2-amino-N-methyl-4-methylsulfanyl-N-(1-phenylpiperidin-3-yl)butanamide (CID 119889652) is (2S)-2-amino-N-methyl-4-methylsulfanyl-N-(1-phenylpiperidin-3-yl)butanamide.
What is the SMILES notation for (2S)-2-amino-N-methyl-4-methylsulfanyl-N-(1-phenylpiperidin-3-yl)butanamide?
The canonical SMILES for (2S)-2-amino-N-methyl-4-methylsulfanyl-N-(1-phenylpiperidin-3-yl)butanamide is CSCC[C@H](N)C(=O)N(C)C1CCCN(c2ccccc2)C1.
What is the InChIKey of (2S)-2-amino-N-methyl-4-methylsulfanyl-N-(1-phenylpiperidin-3-yl)butanamide?
The InChIKey is DMOUTBYLHCHMOI-LYKKTTPLSA-N. The full InChI is InChI=1S/C17H27N3OS/c1-19(17(21)16(18)10-12-22-2)15-9-6-11-20(13-15)14-7-4-3-5-8-14/h3-5,7-8,15-16H,6,9-13,18H2,1-2H3/t15?,16-/m0/s1.
What are the key properties of (2S)-2-amino-N-methyl-4-methylsulfanyl-N-(1-phenylpiperidin-3-yl)butanamide?
(2S)-2-amino-N-methyl-4-methylsulfanyl-N-(1-phenylpiperidin-3-yl)butanamide has a molecular weight of 321.49 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-methyl-4-methylsulfanyl-N-(1-phenylpiperidin-3-yl)butanamide is sourced from PubChem (CID 119889652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).