1-[(3R)-3-amino-4-phenylsulfanylbutyl]-N-methylsulfonylpiperidine-4-carboxamide

C17H27N3O3S2 — CID 67069523

IUPAC1-[(3R)-3-amino-4-phenylsulfanylbutyl]-N-methylsulfonylpiperidine-4-carboxamide
SMILESCS(=O)(=O)NC(=O)C1CCN(CC[C@@H](N)CSc2ccccc2)CC1
InChIInChI=1S/C17H27N3O3S2/c1-25(22,23)19-17(21)14-7-10-20(11-8-14)12-9-15(18)13-24-16-5-3-2-4-6-16/h2-6,14-15H,7-13,18H2,1H3,(H,19,21)/t15-/m1/s1
InChIKeyJZGATVHLLAVMKS-OAHLLOKOSA-N
MW385.56 g/mol
LogP1.28
Rot. Bonds8

About 1-[(3R)-3-amino-4-phenylsulfanylbutyl]-N-methylsulfonylpiperidine-4-carboxamide

1-[(3R)-3-amino-4-phenylsulfanylbutyl]-N-methylsulfonylpiperidine-4-carboxamide (PubChem CID 67069523) has the molecular formula C17H27N3O3S2 and a molecular weight of 385.56 g/mol. Its IUPAC name is 1-[(3R)-3-amino-4-phenylsulfanylbutyl]-N-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(3R)-3-amino-4-phenylsulfanylbutyl]-N-methylsulfonylpiperidine-4-carboxamide
PubChem CID67069523
Molecular FormulaC17H27N3O3S2
Molecular Weight385.56 g/mol
Exact Mass385.15
IUPAC Name1-[(3R)-3-amino-4-phenylsulfanylbutyl]-N-methylsulfonylpiperidine-4-carboxamide
SMILESCS(=O)(=O)NC(=O)C1CCN(CC[C@@H](N)CSc2ccccc2)CC1
InChIInChI=1S/C17H27N3O3S2/c1-25(22,23)19-17(21)14-7-10-20(11-8-14)12-9-15(18)13-24-16-5-3-2-4-6-16/h2-6,14-15H,7-13,18H2,1H3,(H,19,21)/t15-/m1/s1
InChIKeyJZGATVHLLAVMKS-OAHLLOKOSA-N
XLogP1.28
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-amine
CID 71503885
1-[(3R)-3-amino-4-phenylsulfanylbutyl]azetidin-3-ol
CID 71503886
(2R,3R)-2,3-dihydroxybutanedioic acid;4-morpholin-4-yl-1-phenylsulfanylbutan-2-amine
CID 175839759
4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-phenylsulfanylbutan-2-amine
CID 130244453
(2R)-4-[(2S)-2,5-dimethylpyrrolidin-1-yl]-1-phenylsulfanylbutan-2-amine
CID 67251233
1-[(3R)-3-[2-methyl-4-(methylsulfamoyl)anilino]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid
CID 122436091
3-diethoxyphosphorylpropyl 1-[(3R)-3-methyl-4-phenylsulfanylbutyl]piperidine-4-carboxylate
CID 163833316
N-pentyl-1-[4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]piperidine-4-carboxamide
CID 166823184
1-(3,3-diphenylpropyl)-N-[(4-sulfamoylphenyl)methyl]piperidine-4-carboxamide
CID 25225132
1-(3,3-diphenylpropyl)-N-[(1-methylpiperidin-4-yl)methyl]piperidine-4-carboxamide
CID 25224578
(3R)-3-amino-1-(4-hydroxypiperidin-1-yl)-4-phenylsulfanylbutan-1-one
CID 155229480
1-(3,3-diphenylpropyl)-N-(oxan-4-ylmethyl)piperidine-4-carboxamide
CID 25224577

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-amino-4-phenylsulfanylbutyl]-N-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of 1-[(3R)-3-amino-4-phenylsulfanylbutyl]-N-methylsulfonylpiperidine-4-carboxamide (CID 67069523) is 1-[(3R)-3-amino-4-phenylsulfanylbutyl]-N-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[(3R)-3-amino-4-phenylsulfanylbutyl]-N-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for 1-[(3R)-3-amino-4-phenylsulfanylbutyl]-N-methylsulfonylpiperidine-4-carboxamide is CS(=O)(=O)NC(=O)C1CCN(CC[C@@H](N)CSc2ccccc2)CC1.
What is the InChIKey of 1-[(3R)-3-amino-4-phenylsulfanylbutyl]-N-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is JZGATVHLLAVMKS-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H27N3O3S2/c1-25(22,23)19-17(21)14-7-10-20(11-8-14)12-9-15(18)13-24-16-5-3-2-4-6-16/h2-6,14-15H,7-13,18H2,1H3,(H,19,21)/t15-/m1/s1.
What are the key properties of 1-[(3R)-3-amino-4-phenylsulfanylbutyl]-N-methylsulfonylpiperidine-4-carboxamide?
1-[(3R)-3-amino-4-phenylsulfanylbutyl]-N-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 385.56 g/mol, XLogP of 1.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-amino-4-phenylsulfanylbutyl]-N-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 67069523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).