N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-methylsulfanylbenzamide;hydrochloride

C16H23ClN2O2S — CID 172909803

IUPACN-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-methylsulfanylbenzamide;hydrochloride
SMILESCSc1ccccc1C(=O)N[C@H]1C[C@H]2CNC[C@H]2C[C@@H]1O.Cl
InChIInChI=1S/C16H22N2O2S.ClH/c1-21-15-5-3-2-4-12(15)16(20)18-13-6-10-8-17-9-11(10)7-14(13)19;/h2-5,10-11,13-14,17,19H,6-9H2,1H3,(H,18,20);1H/t10-,11+,13-,14-;/m0./s1
InChIKeyMDAKQNMGTLTJEZ-BKOKFWBPSA-N
MW342.89 g/mol
LogP1.92
Rot. Bonds3

About N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-methylsulfanylbenzamide;hydrochloride

N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-methylsulfanylbenzamide;hydrochloride (PubChem CID 172909803) has the molecular formula C16H23ClN2O2S and a molecular weight of 342.89 g/mol. Its IUPAC name is N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-methylsulfanylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-methylsulfanylbenzamide;hydrochloride
PubChem CID172909803
Molecular FormulaC16H23ClN2O2S
Molecular Weight342.89 g/mol
Exact Mass342.12
IUPAC NameN-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-methylsulfanylbenzamide;hydrochloride
SMILESCSc1ccccc1C(=O)N[C@H]1C[C@H]2CNC[C@H]2C[C@@H]1O.Cl
InChIInChI=1S/C16H22N2O2S.ClH/c1-21-15-5-3-2-4-12(15)16(20)18-13-6-10-8-17-9-11(10)7-14(13)19;/h2-5,10-11,13-14,17,19H,6-9H2,1H3,(H,18,20);1H/t10-,11+,13-,14-;/m0./s1
InChIKeyMDAKQNMGTLTJEZ-BKOKFWBPSA-N
XLogP1.92
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.89
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-methylsulfanylbenzamide;hydrochloride with MolForge

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Related Compounds

N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dimethoxybenzamide;hydrochloride
CID 172910364
N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-[(3-fluoro-4-methylphenyl)methyl]benzamide;hydrochloride
CID 172909933
2-methylsulfanyl-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 79688478
N-(2-bromocyclopentyl)-2-methylsulfanylbenzamide
CID 80662433
2-methylsulfanyl-N-(6-oxopiperidin-3-yl)benzamide
CID 62898689
2-methylsulfanyl-N-(pyrrolidin-3-ylmethyl)benzamide
CID 80564481
(3R,4S)-3-cyclopropyl-N,N-dimethyl-4-[(2-methylsulfanylbenzoyl)amino]pyrrolidine-1-carboxamide
CID 133123754
(2,6-dimethylpiperazin-1-yl)-(2-methylsulfanylphenyl)methanone
CID 79217052
N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-cyclohexyl-1H-pyrazole-4-carboxamide
CID 172657705
N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-fluoro-1H-indole-2-carboxamide
CID 172664472
N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]imidazo[1,2-a]pyridine-6-carboxamide;dihydrochloride
CID 172910400
N-[2-[[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]amino]-2-oxoethyl]-2,5-dichlorobenzamide;hydrochloride
CID 172910690

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-methylsulfanylbenzamide;hydrochloride?
The IUPAC name of N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-methylsulfanylbenzamide;hydrochloride (CID 172909803) is N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-methylsulfanylbenzamide;hydrochloride.
What is the SMILES notation for N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-methylsulfanylbenzamide;hydrochloride?
The canonical SMILES for N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-methylsulfanylbenzamide;hydrochloride is CSc1ccccc1C(=O)N[C@H]1C[C@H]2CNC[C@H]2C[C@@H]1O.Cl.
What is the InChIKey of N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-methylsulfanylbenzamide;hydrochloride?
The InChIKey is MDAKQNMGTLTJEZ-BKOKFWBPSA-N. The full InChI is InChI=1S/C16H22N2O2S.ClH/c1-21-15-5-3-2-4-12(15)16(20)18-13-6-10-8-17-9-11(10)7-14(13)19;/h2-5,10-11,13-14,17,19H,6-9H2,1H3,(H,18,20);1H/t10-,11+,13-,14-;/m0./s1.
What are the key properties of N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-methylsulfanylbenzamide;hydrochloride?
N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-methylsulfanylbenzamide;hydrochloride has a molecular weight of 342.89 g/mol, XLogP of 1.92, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-methylsulfanylbenzamide;hydrochloride is sourced from PubChem (CID 172909803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).