N-benzyl-2-[2-[(2R,3S,4S,5R)-3,4,5-trihydroxypiperidin-2-yl]ethylsulfanyl]acetamide;hydrochloride

C16H25ClN2O4S — CID 57341314

IUPACN-benzyl-2-[2-[(2R,3S,4S,5R)-3,4,5-trihydroxypiperidin-2-yl]ethylsulfanyl]acetamide;hydrochloride
SMILESCl.O=C(CSCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O)NCc1ccccc1
InChIInChI=1S/C16H24N2O4S.ClH/c19-13-9-17-12(15(21)16(13)22)6-7-23-10-14(20)18-8-11-4-2-1-3-5-11;/h1-5,12-13,15-17,19,21-22H,6-10H2,(H,18,20);1H/t12-,13-,15+,16+;/m1./s1
InChIKeyCLMGBDMDYBCQIK-RQDLBJDXSA-N
MW376.91 g/mol
LogP-0.10
Rot. Bonds7

About N-benzyl-2-[2-[(2R,3S,4S,5R)-3,4,5-trihydroxypiperidin-2-yl]ethylsulfanyl]acetamide;hydrochloride

N-benzyl-2-[2-[(2R,3S,4S,5R)-3,4,5-trihydroxypiperidin-2-yl]ethylsulfanyl]acetamide;hydrochloride (PubChem CID 57341314) has the molecular formula C16H25ClN2O4S and a molecular weight of 376.91 g/mol. Its IUPAC name is N-benzyl-2-[2-[(2R,3S,4S,5R)-3,4,5-trihydroxypiperidin-2-yl]ethylsulfanyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-benzyl-2-[2-[(2R,3S,4S,5R)-3,4,5-trihydroxypiperidin-2-yl]ethylsulfanyl]acetamide;hydrochloride
PubChem CID57341314
Molecular FormulaC16H25ClN2O4S
Molecular Weight376.91 g/mol
Exact Mass376.12
IUPAC NameN-benzyl-2-[2-[(2R,3S,4S,5R)-3,4,5-trihydroxypiperidin-2-yl]ethylsulfanyl]acetamide;hydrochloride
SMILESCl.O=C(CSCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O)NCc1ccccc1
InChIInChI=1S/C16H24N2O4S.ClH/c19-13-9-17-12(15(21)16(13)22)6-7-23-10-14(20)18-8-11-4-2-1-3-5-11;/h1-5,12-13,15-17,19,21-22H,6-10H2,(H,18,20);1H/t12-,13-,15+,16+;/m1./s1
InChIKeyCLMGBDMDYBCQIK-RQDLBJDXSA-N
XLogP-0.10
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 5-0.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[2-[(2R,3S,4S,5R)-3,4,5-trihydroxypiperidin-2-yl]ethylsulfanyl]acetamide;hydrochloride?
The IUPAC name of N-benzyl-2-[2-[(2R,3S,4S,5R)-3,4,5-trihydroxypiperidin-2-yl]ethylsulfanyl]acetamide;hydrochloride (CID 57341314) is N-benzyl-2-[2-[(2R,3S,4S,5R)-3,4,5-trihydroxypiperidin-2-yl]ethylsulfanyl]acetamide;hydrochloride.
What is the SMILES notation for N-benzyl-2-[2-[(2R,3S,4S,5R)-3,4,5-trihydroxypiperidin-2-yl]ethylsulfanyl]acetamide;hydrochloride?
The canonical SMILES for N-benzyl-2-[2-[(2R,3S,4S,5R)-3,4,5-trihydroxypiperidin-2-yl]ethylsulfanyl]acetamide;hydrochloride is Cl.O=C(CSCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[2-[(2R,3S,4S,5R)-3,4,5-trihydroxypiperidin-2-yl]ethylsulfanyl]acetamide;hydrochloride?
The InChIKey is CLMGBDMDYBCQIK-RQDLBJDXSA-N. The full InChI is InChI=1S/C16H24N2O4S.ClH/c19-13-9-17-12(15(21)16(13)22)6-7-23-10-14(20)18-8-11-4-2-1-3-5-11;/h1-5,12-13,15-17,19,21-22H,6-10H2,(H,18,20);1H/t12-,13-,15+,16+;/m1./s1.
What are the key properties of N-benzyl-2-[2-[(2R,3S,4S,5R)-3,4,5-trihydroxypiperidin-2-yl]ethylsulfanyl]acetamide;hydrochloride?
N-benzyl-2-[2-[(2R,3S,4S,5R)-3,4,5-trihydroxypiperidin-2-yl]ethylsulfanyl]acetamide;hydrochloride has a molecular weight of 376.91 g/mol, XLogP of -0.10, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[2-[(2R,3S,4S,5R)-3,4,5-trihydroxypiperidin-2-yl]ethylsulfanyl]acetamide;hydrochloride is sourced from PubChem (CID 57341314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).