(1R,2S,3R,4S)-3-N-(4-methylsulfanylphenyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide

C18H22N2O2S — CID 67995859

IUPAC(1R,2S,3R,4S)-3-N-(4-methylsulfanylphenyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCSc1ccc(NC(=O)[C@H]2[C@@H](C(N)=O)[C@H]3CC[C@@H]2C32CC2)cc1
InChIInChI=1S/C18H22N2O2S/c1-23-11-4-2-10(3-5-11)20-17(22)15-13-7-6-12(14(15)16(19)21)18(13)8-9-18/h2-5,12-15H,6-9H2,1H3,(H2,19,21)(H,20,22)/t12-,13+,14+,15-/m1/s1
InChIKeyUDOURHNYCLALKF-CBBWQLFWSA-N
MW330.45 g/mol
LogP2.88
Rot. Bonds4

About (1R,2S,3R,4S)-3-N-(4-methylsulfanylphenyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide

(1R,2S,3R,4S)-3-N-(4-methylsulfanylphenyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 67995859) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-N-(4-methylsulfanylphenyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-N-(4-methylsulfanylphenyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID67995859
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name(1R,2S,3R,4S)-3-N-(4-methylsulfanylphenyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCSc1ccc(NC(=O)[C@H]2[C@@H](C(N)=O)[C@H]3CC[C@@H]2C32CC2)cc1
InChIInChI=1S/C18H22N2O2S/c1-23-11-4-2-10(3-5-11)20-17(22)15-13-7-6-12(14(15)16(19)21)18(13)8-9-18/h2-5,12-15H,6-9H2,1H3,(H2,19,21)(H,20,22)/t12-,13+,14+,15-/m1/s1
InChIKeyUDOURHNYCLALKF-CBBWQLFWSA-N
XLogP2.88
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,2S,3R,4S)-3-N-(4-methylsulfanylphenyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide with MolForge

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Related Compounds

(1R,2S,3R,4S)-3-N-(4-iodophenyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxamide
CID 67996336
(1R,2S,3R,4S)-3-N-(4-bromophenyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxamide
CID 123688836
(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-cyclopropylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495242
N-(4-methylsulfanylphenyl)cyclopentanecarboxamide
CID 9153516
2-[7-[2-(4-methylsulfanylanilino)-2-oxoethyl]spiro[2.4]heptan-4-yl]acetamide
CID 123138684
4-amino-N-(4-methylsulfanylphenyl)cyclohexane-1-carboxamide
CID 60847909
3,4,4-trimethyl-1-N-(4-methylsulfanylphenyl)-5-propylcyclopentane-1,2-dicarboxamide
CID 155196227
1-amino-N-(4-methylsulfanylphenyl)cyclopropane-1-carboxamide
CID 65465467
2,2-dimethyl-3-[(4-methylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 64835176
N-(4-methylsulfanylphenyl)-4-oxocyclohexane-1-carboxamide
CID 115150357
methyl 3-[[(1R,2R,3R,4S)-3-[(4-methoxyphenyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino]propanoate
CID 67495434
N-(4-bromophenyl)-3-cyanospiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxamide
CID 58580363

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-N-(4-methylsulfanylphenyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide?
The IUPAC name of (1R,2S,3R,4S)-3-N-(4-methylsulfanylphenyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide (CID 67995859) is (1R,2S,3R,4S)-3-N-(4-methylsulfanylphenyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide.
What is the SMILES notation for (1R,2S,3R,4S)-3-N-(4-methylsulfanylphenyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide?
The canonical SMILES for (1R,2S,3R,4S)-3-N-(4-methylsulfanylphenyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide is CSc1ccc(NC(=O)[C@H]2[C@@H](C(N)=O)[C@H]3CC[C@@H]2C32CC2)cc1.
What is the InChIKey of (1R,2S,3R,4S)-3-N-(4-methylsulfanylphenyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is UDOURHNYCLALKF-CBBWQLFWSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-23-11-4-2-10(3-5-11)20-17(22)15-13-7-6-12(14(15)16(19)21)18(13)8-9-18/h2-5,12-15H,6-9H2,1H3,(H2,19,21)(H,20,22)/t12-,13+,14+,15-/m1/s1.
What are the key properties of (1R,2S,3R,4S)-3-N-(4-methylsulfanylphenyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide?
(1R,2S,3R,4S)-3-N-(4-methylsulfanylphenyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide has a molecular weight of 330.45 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-N-(4-methylsulfanylphenyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide is sourced from PubChem (CID 67995859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).