(1R,2R,4S)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;hydrochloride

C19H28Cl2N2OS — CID 154923482

IUPAC(1R,2R,4S)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
SMILESCC[C@@]1(C(=O)NCCCSCc2ccccc2Cl)C[C@@H]2CC[C@H]1N2.Cl
InChIInChI=1S/C19H27ClN2OS.ClH/c1-2-19(12-15-8-9-17(19)22-15)18(23)21-10-5-11-24-13-14-6-3-4-7-16(14)20;/h3-4,6-7,15,17,22H,2,5,8-13H2,1H3,(H,21,23);1H/t15-,17+,19+;/m0./s1
InChIKeyMWGRVMDKYATGQD-JJVPLXBWSA-N
MW403.42 g/mol
LogP4.42
Rot. Bonds8

About (1R,2R,4S)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;hydrochloride

(1R,2R,4S)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;hydrochloride (PubChem CID 154923482) has the molecular formula C19H28Cl2N2OS and a molecular weight of 403.42 g/mol. Its IUPAC name is (1R,2R,4S)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(1R,2R,4S)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
PubChem CID154923482
Molecular FormulaC19H28Cl2N2OS
Molecular Weight403.42 g/mol
Exact Mass402.13
IUPAC Name(1R,2R,4S)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
SMILESCC[C@@]1(C(=O)NCCCSCc2ccccc2Cl)C[C@@H]2CC[C@H]1N2.Cl
InChIInChI=1S/C19H27ClN2OS.ClH/c1-2-19(12-15-8-9-17(19)22-15)18(23)21-10-5-11-24-13-14-6-3-4-7-16(14)20;/h3-4,6-7,15,17,22H,2,5,8-13H2,1H3,(H,21,23);1H/t15-,17+,19+;/m0./s1
InChIKeyMWGRVMDKYATGQD-JJVPLXBWSA-N
XLogP4.42
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,4R)-2-ethyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 154821685
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(dimethylamino)propanamide
CID 119065161
(2S)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(2-oxopyrrolidin-1-yl)propanamide
CID 99946891
1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-propylurea
CID 100748298
3-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]piperidine-1,3-dicarboxamide
CID 70769016
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(1,4-dimethylpiperazin-2-yl)acetamide
CID 74241500
1-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-3-(1-methyltriazol-4-yl)urea
CID 74247222
1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-cyclohexylurea
CID 100744275
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-fluoro-N-methylsulfonylanilino)acetamide
CID 30221954
N-[3-[(2-methylphenyl)methylsulfanyl]propyl]piperidine-3-carboxamide;hydrochloride
CID 154901383
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 74244490
methyl 3-[3-[(2-chlorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate
CID 100695772

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
The IUPAC name of (1R,2R,4S)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;hydrochloride (CID 154923482) is (1R,2R,4S)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;hydrochloride.
What is the SMILES notation for (1R,2R,4S)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
The canonical SMILES for (1R,2R,4S)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;hydrochloride is CC[C@@]1(C(=O)NCCCSCc2ccccc2Cl)C[C@@H]2CC[C@H]1N2.Cl.
What is the InChIKey of (1R,2R,4S)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
The InChIKey is MWGRVMDKYATGQD-JJVPLXBWSA-N. The full InChI is InChI=1S/C19H27ClN2OS.ClH/c1-2-19(12-15-8-9-17(19)22-15)18(23)21-10-5-11-24-13-14-6-3-4-7-16(14)20;/h3-4,6-7,15,17,22H,2,5,8-13H2,1H3,(H,21,23);1H/t15-,17+,19+;/m0./s1.
What are the key properties of (1R,2R,4S)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
(1R,2R,4S)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;hydrochloride has a molecular weight of 403.42 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;hydrochloride is sourced from PubChem (CID 154923482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).