(1'R,5'S)-N-(2,4-dimethoxyphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide

C20H27NO3S2 — CID 8777633

IUPAC(1'R,5'S)-N-(2,4-dimethoxyphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide
SMILESCOc1ccc(NC(=O)C2C[C@H]3CCC[C@@H](C2)C32SCCS2)c(OC)c1
InChIInChI=1S/C20H27NO3S2/c1-23-16-6-7-17(18(12-16)24-2)21-19(22)13-10-14-4-3-5-15(11-13)20(14)25-8-9-26-20/h6-7,12-15H,3-5,8-11H2,1-2H3,(H,21,22)/t13?,14-,15+
InChIKeyMQEZNFVXIBYWER-GOOCMWNKSA-N
MW393.57 g/mol
LogP4.64
Rot. Bonds4

About (1'R,5'S)-N-(2,4-dimethoxyphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide

(1'R,5'S)-N-(2,4-dimethoxyphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide (PubChem CID 8777633) has the molecular formula C20H27NO3S2 and a molecular weight of 393.57 g/mol. Its IUPAC name is (1'R,5'S)-N-(2,4-dimethoxyphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide.

Molecular Properties

Compound Name(1'R,5'S)-N-(2,4-dimethoxyphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide
PubChem CID8777633
Molecular FormulaC20H27NO3S2
Molecular Weight393.57 g/mol
Exact Mass393.14
IUPAC Name(1'R,5'S)-N-(2,4-dimethoxyphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide
SMILESCOc1ccc(NC(=O)C2C[C@H]3CCC[C@@H](C2)C32SCCS2)c(OC)c1
InChIInChI=1S/C20H27NO3S2/c1-23-16-6-7-17(18(12-16)24-2)21-19(22)13-10-14-4-3-5-15(11-13)20(14)25-8-9-26-20/h6-7,12-15H,3-5,8-11H2,1-2H3,(H,21,22)/t13?,14-,15+
InChIKeyMQEZNFVXIBYWER-GOOCMWNKSA-N
XLogP4.64
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.57
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(1'R,5'R)-N-(2,5-dimethylphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide
CID 50985772
[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
(1R)-N-(2,4-dimethoxyphenyl)cyclohex-3-ene-1-carboxamide
CID 51469355
N-(2,4-dimethoxyphenyl)-1-methylpiperidine-3-carboxamide
CID 110860603
9-amino-N-(4-methoxy-2-methylphenyl)bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120988721
N-(2-amino-4-methoxyphenyl)cyclobutanecarboxamide
CID 16774141
N-(2-hydroxy-4-methoxyphenyl)cyclopentanecarboxamide
CID 146453828
(1S,2S,3S,4S)-3-[(2,4-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 6593087
N-(2,4-dimethoxyphenyl)-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide
CID 47987007
1-amino-N-(2,4-dimethoxyphenyl)cyclopropane-1-carboxamide
CID 65466971
1-N-(2,4-dimethoxyphenyl)-2-N-propylcyclopropane-1,2-dicarboxamide
CID 109130555

Frequently Asked Questions

What is the IUPAC name of (1'R,5'S)-N-(2,4-dimethoxyphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide?
The IUPAC name of (1'R,5'S)-N-(2,4-dimethoxyphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide (CID 8777633) is (1'R,5'S)-N-(2,4-dimethoxyphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide.
What is the SMILES notation for (1'R,5'S)-N-(2,4-dimethoxyphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide?
The canonical SMILES for (1'R,5'S)-N-(2,4-dimethoxyphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide is COc1ccc(NC(=O)C2C[C@H]3CCC[C@@H](C2)C32SCCS2)c(OC)c1.
What is the InChIKey of (1'R,5'S)-N-(2,4-dimethoxyphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide?
The InChIKey is MQEZNFVXIBYWER-GOOCMWNKSA-N. The full InChI is InChI=1S/C20H27NO3S2/c1-23-16-6-7-17(18(12-16)24-2)21-19(22)13-10-14-4-3-5-15(11-13)20(14)25-8-9-26-20/h6-7,12-15H,3-5,8-11H2,1-2H3,(H,21,22)/t13?,14-,15+.
What are the key properties of (1'R,5'S)-N-(2,4-dimethoxyphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide?
(1'R,5'S)-N-(2,4-dimethoxyphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide has a molecular weight of 393.57 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,5'S)-N-(2,4-dimethoxyphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide is sourced from PubChem (CID 8777633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).