(1'R,5'R)-N-(2,5-dimethylphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide

C20H27NOS2 — CID 50985772

IUPAC(1'R,5'R)-N-(2,5-dimethylphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide
SMILESCc1ccc(C)c(NC(=O)C2C[C@H]3CCC[C@H](C2)C32SCCS2)c1
InChIInChI=1S/C20H27NOS2/c1-13-6-7-14(2)18(10-13)21-19(22)15-11-16-4-3-5-17(12-15)20(16)23-8-9-24-20/h6-7,10,15-17H,3-5,8-9,11-12H2,1-2H3,(H,21,22)/t16-,17-/m1/s1
InChIKeyVJPBTNHYLCUEPH-IAGOWNOFSA-N
MW361.58 g/mol
LogP5.24
Rot. Bonds2

About (1'R,5'R)-N-(2,5-dimethylphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide

(1'R,5'R)-N-(2,5-dimethylphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide (PubChem CID 50985772) has the molecular formula C20H27NOS2 and a molecular weight of 361.58 g/mol. Its IUPAC name is (1'R,5'R)-N-(2,5-dimethylphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide.

Molecular Properties

Compound Name(1'R,5'R)-N-(2,5-dimethylphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide
PubChem CID50985772
Molecular FormulaC20H27NOS2
Molecular Weight361.58 g/mol
Exact Mass361.15
IUPAC Name(1'R,5'R)-N-(2,5-dimethylphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide
SMILESCc1ccc(C)c(NC(=O)C2C[C@H]3CCC[C@H](C2)C32SCCS2)c1
InChIInChI=1S/C20H27NOS2/c1-13-6-7-14(2)18(10-13)21-19(22)15-11-16-4-3-5-17(12-15)20(16)23-8-9-24-20/h6-7,10,15-17H,3-5,8-9,11-12H2,1-2H3,(H,21,22)/t16-,17-/m1/s1
InChIKeyVJPBTNHYLCUEPH-IAGOWNOFSA-N
XLogP5.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.58
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,4,5-trichlorophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide
CID 3270742
N-(2-methylsulfanylphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide
CID 18196587
(1R,5S)-N-(2,5-dimethylphenyl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 8702374
(1'R,5'R)-N-(5-tert-butyl-2-methoxyphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide
CID 50938310
N-(2,5-dimethylphenyl)piperidine-4-carboxamide
CID 18073176
3-amino-N-(2,5-dimethylphenyl)cyclopentane-1-carboxamide
CID 66030675
9-amino-N-(2,4-dimethylphenyl)bicyclo[3.3.1]nonane-3-carboxamide
CID 120983348
(1'S,5'R)-N-[(4-methylphenyl)methyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide
CID 9141902
[4-(spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbonylamino)phenyl] (1'S,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate
CID 18805144
[2-(3,4-dimethylanilino)-2-oxoethyl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate
CID 9062755
(2S,4S)-N-(2,5-dimethylphenyl)-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120615925
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (1'S,5'R)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate
CID 9062802

Frequently Asked Questions

What is the IUPAC name of (1'R,5'R)-N-(2,5-dimethylphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide?
The IUPAC name of (1'R,5'R)-N-(2,5-dimethylphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide (CID 50985772) is (1'R,5'R)-N-(2,5-dimethylphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide.
What is the SMILES notation for (1'R,5'R)-N-(2,5-dimethylphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide?
The canonical SMILES for (1'R,5'R)-N-(2,5-dimethylphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide is Cc1ccc(C)c(NC(=O)C2C[C@H]3CCC[C@H](C2)C32SCCS2)c1.
What is the InChIKey of (1'R,5'R)-N-(2,5-dimethylphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide?
The InChIKey is VJPBTNHYLCUEPH-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H27NOS2/c1-13-6-7-14(2)18(10-13)21-19(22)15-11-16-4-3-5-17(12-15)20(16)23-8-9-24-20/h6-7,10,15-17H,3-5,8-9,11-12H2,1-2H3,(H,21,22)/t16-,17-/m1/s1.
What are the key properties of (1'R,5'R)-N-(2,5-dimethylphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide?
(1'R,5'R)-N-(2,5-dimethylphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide has a molecular weight of 361.58 g/mol, XLogP of 5.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,5'R)-N-(2,5-dimethylphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide is sourced from PubChem (CID 50985772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).