4-(2-methylsulfanylimidazol-1-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]benzamide

C21H28N4OS2 — CID 55777798

IUPAC4-(2-methylsulfanylimidazol-1-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]benzamide
SMILESCSc1nccn1-c1ccc(C(=O)NCC2(N3CCSCC3)CCCC2)cc1
InChIInChI=1S/C21H28N4OS2/c1-27-20-22-10-11-25(20)18-6-4-17(5-7-18)19(26)23-16-21(8-2-3-9-21)24-12-14-28-15-13-24/h4-7,10-11H,2-3,8-9,12-16H2,1H3,(H,23,26)
InChIKeyFQTRZSMVLAJKJV-UHFFFAOYSA-N
MW416.62 g/mol
LogP3.69
Rot. Bonds6

About 4-(2-methylsulfanylimidazol-1-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]benzamide

4-(2-methylsulfanylimidazol-1-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]benzamide (PubChem CID 55777798) has the molecular formula C21H28N4OS2 and a molecular weight of 416.62 g/mol. Its IUPAC name is 4-(2-methylsulfanylimidazol-1-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]benzamide.

Molecular Properties

Compound Name4-(2-methylsulfanylimidazol-1-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]benzamide
PubChem CID55777798
Molecular FormulaC21H28N4OS2
Molecular Weight416.62 g/mol
Exact Mass416.17
IUPAC Name4-(2-methylsulfanylimidazol-1-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]benzamide
SMILESCSc1nccn1-c1ccc(C(=O)NCC2(N3CCSCC3)CCCC2)cc1
InChIInChI=1S/C21H28N4OS2/c1-27-20-22-10-11-25(20)18-6-4-17(5-7-18)19(26)23-16-21(8-2-3-9-21)24-12-14-28-15-13-24/h4-7,10-11H,2-3,8-9,12-16H2,1H3,(H,23,26)
InChIKeyFQTRZSMVLAJKJV-UHFFFAOYSA-N
XLogP3.69
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.62
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfanylimidazol-1-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]benzamide?
The IUPAC name of 4-(2-methylsulfanylimidazol-1-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]benzamide (CID 55777798) is 4-(2-methylsulfanylimidazol-1-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]benzamide.
What is the SMILES notation for 4-(2-methylsulfanylimidazol-1-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]benzamide?
The canonical SMILES for 4-(2-methylsulfanylimidazol-1-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]benzamide is CSc1nccn1-c1ccc(C(=O)NCC2(N3CCSCC3)CCCC2)cc1.
What is the InChIKey of 4-(2-methylsulfanylimidazol-1-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]benzamide?
The InChIKey is FQTRZSMVLAJKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4OS2/c1-27-20-22-10-11-25(20)18-6-4-17(5-7-18)19(26)23-16-21(8-2-3-9-21)24-12-14-28-15-13-24/h4-7,10-11H,2-3,8-9,12-16H2,1H3,(H,23,26).
What are the key properties of 4-(2-methylsulfanylimidazol-1-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]benzamide?
4-(2-methylsulfanylimidazol-1-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]benzamide has a molecular weight of 416.62 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfanylimidazol-1-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]benzamide is sourced from PubChem (CID 55777798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).