4-cyano-N-[[1-(cycloheptanecarbonyl)piperidin-4-yl]-methyl-oxo-λ6-sulfanylidene]-3,5-dimethylbenzamide

C24H33N3O3S — CID 166433474

IUPAC4-cyano-N-[[1-(cycloheptanecarbonyl)piperidin-4-yl]-methyl-oxo-λ6-sulfanylidene]-3,5-dimethylbenzamide
SMILESCc1cc(C(=O)N=S(C)(=O)C2CCN(C(=O)C3CCCCCC3)CC2)cc(C)c1C#N
InChIInChI=1S/C24H33N3O3S/c1-17-14-20(15-18(2)22(17)16-25)23(28)26-31(3,30)21-10-12-27(13-11-21)24(29)19-8-6-4-5-7-9-19/h14-15,19,21H,4-13H2,1-3H3
InChIKeyLPDBHXNEVKMJEH-UHFFFAOYSA-N
MW443.61 g/mol
LogP4.37
Rot. Bonds3

About 4-cyano-N-[[1-(cycloheptanecarbonyl)piperidin-4-yl]-methyl-oxo-λ6-sulfanylidene]-3,5-dimethylbenzamide

4-cyano-N-[[1-(cycloheptanecarbonyl)piperidin-4-yl]-methyl-oxo-λ6-sulfanylidene]-3,5-dimethylbenzamide (PubChem CID 166433474) has the molecular formula C24H33N3O3S and a molecular weight of 443.61 g/mol. Its IUPAC name is 4-cyano-N-[[1-(cycloheptanecarbonyl)piperidin-4-yl]-methyl-oxo-λ6-sulfanylidene]-3,5-dimethylbenzamide.

Molecular Properties

Compound Name4-cyano-N-[[1-(cycloheptanecarbonyl)piperidin-4-yl]-methyl-oxo-λ6-sulfanylidene]-3,5-dimethylbenzamide
PubChem CID166433474
Molecular FormulaC24H33N3O3S
Molecular Weight443.61 g/mol
Exact Mass443.22
IUPAC Name4-cyano-N-[[1-(cycloheptanecarbonyl)piperidin-4-yl]-methyl-oxo-λ6-sulfanylidene]-3,5-dimethylbenzamide
SMILESCc1cc(C(=O)N=S(C)(=O)C2CCN(C(=O)C3CCCCCC3)CC2)cc(C)c1C#N
InChIInChI=1S/C24H33N3O3S/c1-17-14-20(15-18(2)22(17)16-25)23(28)26-31(3,30)21-10-12-27(13-11-21)24(29)19-8-6-4-5-7-9-19/h14-15,19,21H,4-13H2,1-3H3
InChIKeyLPDBHXNEVKMJEH-UHFFFAOYSA-N
XLogP4.37
TPSA90.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[[1-(cycloheptanecarbonyl)piperidin-4-yl]-methyl-oxo-λ6-sulfanylidene]-3,5-dimethylbenzamide?
The IUPAC name of 4-cyano-N-[[1-(cycloheptanecarbonyl)piperidin-4-yl]-methyl-oxo-λ6-sulfanylidene]-3,5-dimethylbenzamide (CID 166433474) is 4-cyano-N-[[1-(cycloheptanecarbonyl)piperidin-4-yl]-methyl-oxo-λ6-sulfanylidene]-3,5-dimethylbenzamide.
What is the SMILES notation for 4-cyano-N-[[1-(cycloheptanecarbonyl)piperidin-4-yl]-methyl-oxo-λ6-sulfanylidene]-3,5-dimethylbenzamide?
The canonical SMILES for 4-cyano-N-[[1-(cycloheptanecarbonyl)piperidin-4-yl]-methyl-oxo-λ6-sulfanylidene]-3,5-dimethylbenzamide is Cc1cc(C(=O)N=S(C)(=O)C2CCN(C(=O)C3CCCCCC3)CC2)cc(C)c1C#N.
What is the InChIKey of 4-cyano-N-[[1-(cycloheptanecarbonyl)piperidin-4-yl]-methyl-oxo-λ6-sulfanylidene]-3,5-dimethylbenzamide?
The InChIKey is LPDBHXNEVKMJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3S/c1-17-14-20(15-18(2)22(17)16-25)23(28)26-31(3,30)21-10-12-27(13-11-21)24(29)19-8-6-4-5-7-9-19/h14-15,19,21H,4-13H2,1-3H3.
What are the key properties of 4-cyano-N-[[1-(cycloheptanecarbonyl)piperidin-4-yl]-methyl-oxo-λ6-sulfanylidene]-3,5-dimethylbenzamide?
4-cyano-N-[[1-(cycloheptanecarbonyl)piperidin-4-yl]-methyl-oxo-λ6-sulfanylidene]-3,5-dimethylbenzamide has a molecular weight of 443.61 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[[1-(cycloheptanecarbonyl)piperidin-4-yl]-methyl-oxo-λ6-sulfanylidene]-3,5-dimethylbenzamide is sourced from PubChem (CID 166433474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).