N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-thiomorpholin-3-ylacetamide;dihydrochloride

C20H31Cl2N3OS — CID 119942182

IUPACN-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-thiomorpholin-3-ylacetamide;dihydrochloride
SMILESCl.Cl.O=C(CC1CSCCN1)NC1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C20H29N3OS.2ClH/c24-20(12-17-14-25-9-8-21-17)22-16-10-18-6-7-19(11-16)23(18)13-15-4-2-1-3-5-15;;/h1-5,16-19,21H,6-14H2,(H,22,24);2*1H
InChIKeyYVQVOFYMGZXFKG-UHFFFAOYSA-N
MW432.46 g/mol
LogP3.24
Rot. Bonds5

About N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-thiomorpholin-3-ylacetamide;dihydrochloride

N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-thiomorpholin-3-ylacetamide;dihydrochloride (PubChem CID 119942182) has the molecular formula C20H31Cl2N3OS and a molecular weight of 432.46 g/mol. Its IUPAC name is N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-thiomorpholin-3-ylacetamide;dihydrochloride.

Molecular Properties

Compound NameN-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-thiomorpholin-3-ylacetamide;dihydrochloride
PubChem CID119942182
Molecular FormulaC20H31Cl2N3OS
Molecular Weight432.46 g/mol
Exact Mass431.16
IUPAC NameN-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-thiomorpholin-3-ylacetamide;dihydrochloride
SMILESCl.Cl.O=C(CC1CSCCN1)NC1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C20H29N3OS.2ClH/c24-20(12-17-14-25-9-8-21-17)22-16-10-18-6-7-19(11-16)23(18)13-15-4-2-1-3-5-15;;/h1-5,16-19,21H,6-14H2,(H,22,24);2*1H
InChIKeyYVQVOFYMGZXFKG-UHFFFAOYSA-N
XLogP3.24
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-thiomorpholin-3-ylacetamide;dihydrochloride with MolForge

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Related Compounds

N-(1-benzyl-3,5-dimethylpiperidin-4-yl)-2-thiomorpholin-3-ylacetamide
CID 119942283
N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119940149
N-cyclopropyl-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935015
N-(1-benzoylpiperidin-4-yl)-2-thiomorpholin-3-ylacetamide
CID 119935763
N-(2-benzylcyclopentyl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119939490
N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]-2-thiomorpholin-3-ylacetamide
CID 119940150
N-(1,2,3,4-tetrahydronaphthalen-2-yl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935471
N-(2,2-dimethyl-3-phenylpropyl)-2-thiomorpholin-3-ylacetamide
CID 119939505
N-(1-benzylpyrazol-4-yl)-2-thiomorpholin-3-ylacetamide
CID 119937384
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935385
(2S,4S)-N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-methylpiperidine-4-carboxamide
CID 120636405
N-(2-oxo-1-phenylpiperidin-3-yl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119939260

Frequently Asked Questions

What is the IUPAC name of N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-thiomorpholin-3-ylacetamide;dihydrochloride?
The IUPAC name of N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-thiomorpholin-3-ylacetamide;dihydrochloride (CID 119942182) is N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-thiomorpholin-3-ylacetamide;dihydrochloride.
What is the SMILES notation for N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-thiomorpholin-3-ylacetamide;dihydrochloride?
The canonical SMILES for N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-thiomorpholin-3-ylacetamide;dihydrochloride is Cl.Cl.O=C(CC1CSCCN1)NC1CC2CCC(C1)N2Cc1ccccc1.
What is the InChIKey of N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-thiomorpholin-3-ylacetamide;dihydrochloride?
The InChIKey is YVQVOFYMGZXFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3OS.2ClH/c24-20(12-17-14-25-9-8-21-17)22-16-10-18-6-7-19(11-16)23(18)13-15-4-2-1-3-5-15;;/h1-5,16-19,21H,6-14H2,(H,22,24);2*1H.
What are the key properties of N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-thiomorpholin-3-ylacetamide;dihydrochloride?
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-thiomorpholin-3-ylacetamide;dihydrochloride has a molecular weight of 432.46 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-thiomorpholin-3-ylacetamide;dihydrochloride is sourced from PubChem (CID 119942182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).