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

C23H33NO2S2 — CID 50938310

IUPAC(1'R,5'R)-N-(5-tert-butyl-2-methoxyphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)C1C[C@H]2CCC[C@H](C1)C21SCCS1
InChIInChI=1S/C23H33NO2S2/c1-22(2,3)16-8-9-20(26-4)19(14-16)24-21(25)15-12-17-6-5-7-18(13-15)23(17)27-10-11-28-23/h8-9,14-15,17-18H,5-7,10-13H2,1-4H3,(H,24,25)/t17-,18-/m1/s1
InChIKeyPMKMJPGBPUZKKS-QZTJIDSGSA-N
MW419.66 g/mol
LogP5.93
Rot. Bonds3

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

(1'R,5'R)-N-(5-tert-butyl-2-methoxyphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide (PubChem CID 50938310) has the molecular formula C23H33NO2S2 and a molecular weight of 419.66 g/mol. Its IUPAC name is (1'R,5'R)-N-(5-tert-butyl-2-methoxyphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide.

Molecular Properties

Compound Name(1'R,5'R)-N-(5-tert-butyl-2-methoxyphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide
PubChem CID50938310
Molecular FormulaC23H33NO2S2
Molecular Weight419.66 g/mol
Exact Mass419.20
IUPAC Name(1'R,5'R)-N-(5-tert-butyl-2-methoxyphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)C1C[C@H]2CCC[C@H](C1)C21SCCS1
InChIInChI=1S/C23H33NO2S2/c1-22(2,3)16-8-9-20(26-4)19(14-16)24-21(25)15-12-17-6-5-7-18(13-15)23(17)27-10-11-28-23/h8-9,14-15,17-18H,5-7,10-13H2,1-4H3,(H,24,25)/t17-,18-/m1/s1
InChIKeyPMKMJPGBPUZKKS-QZTJIDSGSA-N
XLogP5.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.66
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1'R,5'S)-N-(2,4-dimethoxyphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide
CID 8777633
(1'R,5'R)-N-(2,5-dimethylphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide
CID 50985772
cis-(1S,2R)-N-(5-tert-butyl-2-methoxyphenyl)-2-methylcyclopropane-1-carboxamide
CID 7028753
(3R)-N-(5-tert-butyl-2-methoxyphenyl)-1,1-dioxothiolane-3-carboxamide
CID 41141595
1-N,3-N-bis(2-methoxy-5-methylphenyl)cyclohexane-1,3-dicarboxamide
CID 60594031
(2R)-N-(5-tert-butyl-2-methoxyphenyl)-2-(hydroxymethyl)azepane-1-carboxamide
CID 97283598
(1R,2S,3R,4R)-3-[(5-tert-butyl-2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98115642
N-(5-tert-butyl-2-methoxyphenyl)-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 7579593
N-(5-tert-butyl-2-methoxyphenyl)-1-[2-(cyclopropylamino)-2-oxoethyl]cyclopentane-1-carboxamide
CID 17484166
[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 2335761
N-(5-tert-butyl-2-methoxyphenyl)-1-[2-oxo-2-(propan-2-ylamino)ethyl]cyclopentane-1-carboxamide
CID 17466572
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Frequently Asked Questions

What is the IUPAC name of (1'R,5'R)-N-(5-tert-butyl-2-methoxyphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide?
The IUPAC name of (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) is (1'R,5'R)-N-(5-tert-butyl-2-methoxyphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide.
What is the SMILES notation for (1'R,5'R)-N-(5-tert-butyl-2-methoxyphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide?
The canonical SMILES for (1'R,5'R)-N-(5-tert-butyl-2-methoxyphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide is COc1ccc(C(C)(C)C)cc1NC(=O)C1C[C@H]2CCC[C@H](C1)C21SCCS1.
What is the InChIKey of (1'R,5'R)-N-(5-tert-butyl-2-methoxyphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide?
The InChIKey is PMKMJPGBPUZKKS-QZTJIDSGSA-N. The full InChI is InChI=1S/C23H33NO2S2/c1-22(2,3)16-8-9-20(26-4)19(14-16)24-21(25)15-12-17-6-5-7-18(13-15)23(17)27-10-11-28-23/h8-9,14-15,17-18H,5-7,10-13H2,1-4H3,(H,24,25)/t17-,18-/m1/s1.
What are the key properties of (1'R,5'R)-N-(5-tert-butyl-2-methoxyphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide?
(1'R,5'R)-N-(5-tert-butyl-2-methoxyphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide has a molecular weight of 419.66 g/mol, XLogP of 5.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,5'R)-N-(5-tert-butyl-2-methoxyphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide is sourced from PubChem (CID 50938310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).