N-(1-benzylpiperidin-1-ium-4-yl)-2-phenylsulfanylacetamide

C20H25N2OS+ — CID 7354720

IUPACN-(1-benzylpiperidin-1-ium-4-yl)-2-phenylsulfanylacetamide
SMILESO=C(CSc1ccccc1)NC1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C20H24N2OS/c23-20(16-24-19-9-5-2-6-10-19)21-18-11-13-22(14-12-18)15-17-7-3-1-4-8-17/h1-10,18H,11-16H2,(H,21,23)/p+1
InChIKeyHMXBWGMMGHJHRQ-UHFFFAOYSA-O
MW341.50 g/mol
LogP2.14
Rot. Bonds6

About N-(1-benzylpiperidin-1-ium-4-yl)-2-phenylsulfanylacetamide

N-(1-benzylpiperidin-1-ium-4-yl)-2-phenylsulfanylacetamide (PubChem CID 7354720) has the molecular formula C20H25N2OS+ and a molecular weight of 341.50 g/mol. Its IUPAC name is N-(1-benzylpiperidin-1-ium-4-yl)-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-1-ium-4-yl)-2-phenylsulfanylacetamide
PubChem CID7354720
Molecular FormulaC20H25N2OS+
Molecular Weight341.50 g/mol
Exact Mass341.17
IUPAC NameN-(1-benzylpiperidin-1-ium-4-yl)-2-phenylsulfanylacetamide
SMILESO=C(CSc1ccccc1)NC1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C20H24N2OS/c23-20(16-24-19-9-5-2-6-10-19)21-18-11-13-22(14-12-18)15-17-7-3-1-4-8-17/h1-10,18H,11-16H2,(H,21,23)/p+1
InChIKeyHMXBWGMMGHJHRQ-UHFFFAOYSA-O
XLogP2.14
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-benzylpiperidin-1-ium-4-yl)-2-(4-bromophenyl)acetamide
CID 9208935
N-(1-ethylpiperidin-1-ium-4-yl)-2-naphthalen-2-ylsulfanylacetamide
CID 9091102
N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(2,4-difluorophenyl)sulfanylacetamide
CID 8771167
N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 8594426
N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-3,3-diphenylpropanamide
CID 8909675
3-[(2-phenylsulfanylacetyl)amino]cyclopentane-1-carboxylic acid
CID 66031331
2-phenylsulfanyl-N-[(2R)-2-[(2-phenylsulfanylacetyl)amino]cyclohexyl]acetamide
CID 126728987
[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 8641765
N-[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-2-fluorobenzamide
CID 2534255
ethyl 1-[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8773087
N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-phenylsulfanylacetamide
CID 11859507
N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8917116

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-1-ium-4-yl)-2-phenylsulfanylacetamide?
The IUPAC name of N-(1-benzylpiperidin-1-ium-4-yl)-2-phenylsulfanylacetamide (CID 7354720) is N-(1-benzylpiperidin-1-ium-4-yl)-2-phenylsulfanylacetamide.
What is the SMILES notation for N-(1-benzylpiperidin-1-ium-4-yl)-2-phenylsulfanylacetamide?
The canonical SMILES for N-(1-benzylpiperidin-1-ium-4-yl)-2-phenylsulfanylacetamide is O=C(CSc1ccccc1)NC1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of N-(1-benzylpiperidin-1-ium-4-yl)-2-phenylsulfanylacetamide?
The InChIKey is HMXBWGMMGHJHRQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24N2OS/c23-20(16-24-19-9-5-2-6-10-19)21-18-11-13-22(14-12-18)15-17-7-3-1-4-8-17/h1-10,18H,11-16H2,(H,21,23)/p+1.
What are the key properties of N-(1-benzylpiperidin-1-ium-4-yl)-2-phenylsulfanylacetamide?
N-(1-benzylpiperidin-1-ium-4-yl)-2-phenylsulfanylacetamide has a molecular weight of 341.50 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-1-ium-4-yl)-2-phenylsulfanylacetamide is sourced from PubChem (CID 7354720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).