1-ethylidyne-1-methyl-7-(2-piperidin-1-ylethyl)-1λ6-thia-4,7-diazacycloundecan-3-one

C18H35N3OS — CID 91557261

IUPAC1-ethylidyne-1-methyl-7-(2-piperidin-1-ylethyl)-1λ6-thia-4,7-diazacycloundecan-3-one
SMILESCC#S1(C)CCCCN(CCN2CCCCC2)CCNC(=O)C1
InChIInChI=1S/C18H35N3OS/c1-3-23(2)16-8-7-12-21(13-9-19-18(22)17-23)15-14-20-10-5-4-6-11-20/h4-17H2,1-2H3,(H,19,22)
InChIKeyUEYKXOFKUPWCEB-UHFFFAOYSA-N
MW341.57 g/mol
LogP2.10
Rot. Bonds3

About 1-ethylidyne-1-methyl-7-(2-piperidin-1-ylethyl)-1λ6-thia-4,7-diazacycloundecan-3-one

1-ethylidyne-1-methyl-7-(2-piperidin-1-ylethyl)-1λ6-thia-4,7-diazacycloundecan-3-one (PubChem CID 91557261) has the molecular formula C18H35N3OS and a molecular weight of 341.57 g/mol. Its IUPAC name is 1-ethylidyne-1-methyl-7-(2-piperidin-1-ylethyl)-1λ6-thia-4,7-diazacycloundecan-3-one.

Molecular Properties

Compound Name1-ethylidyne-1-methyl-7-(2-piperidin-1-ylethyl)-1λ6-thia-4,7-diazacycloundecan-3-one
PubChem CID91557261
Molecular FormulaC18H35N3OS
Molecular Weight341.57 g/mol
Exact Mass341.25
IUPAC Name1-ethylidyne-1-methyl-7-(2-piperidin-1-ylethyl)-1λ6-thia-4,7-diazacycloundecan-3-one
SMILESCC#S1(C)CCCCN(CCN2CCCCC2)CCNC(=O)C1
InChIInChI=1S/C18H35N3OS/c1-3-23(2)16-8-7-12-21(13-9-19-18(22)17-23)15-14-20-10-5-4-6-11-20/h4-17H2,1-2H3,(H,19,22)
InChIKeyUEYKXOFKUPWCEB-UHFFFAOYSA-N
XLogP2.10
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.57
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethylidyne-1-methyl-7-(2-piperidin-1-ylethyl)-1λ6-thia-4,7-diazacycloundecan-3-one?
The IUPAC name of 1-ethylidyne-1-methyl-7-(2-piperidin-1-ylethyl)-1λ6-thia-4,7-diazacycloundecan-3-one (CID 91557261) is 1-ethylidyne-1-methyl-7-(2-piperidin-1-ylethyl)-1λ6-thia-4,7-diazacycloundecan-3-one.
What is the SMILES notation for 1-ethylidyne-1-methyl-7-(2-piperidin-1-ylethyl)-1λ6-thia-4,7-diazacycloundecan-3-one?
The canonical SMILES for 1-ethylidyne-1-methyl-7-(2-piperidin-1-ylethyl)-1λ6-thia-4,7-diazacycloundecan-3-one is CC#S1(C)CCCCN(CCN2CCCCC2)CCNC(=O)C1.
What is the InChIKey of 1-ethylidyne-1-methyl-7-(2-piperidin-1-ylethyl)-1λ6-thia-4,7-diazacycloundecan-3-one?
The InChIKey is UEYKXOFKUPWCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3OS/c1-3-23(2)16-8-7-12-21(13-9-19-18(22)17-23)15-14-20-10-5-4-6-11-20/h4-17H2,1-2H3,(H,19,22).
What are the key properties of 1-ethylidyne-1-methyl-7-(2-piperidin-1-ylethyl)-1λ6-thia-4,7-diazacycloundecan-3-one?
1-ethylidyne-1-methyl-7-(2-piperidin-1-ylethyl)-1λ6-thia-4,7-diazacycloundecan-3-one has a molecular weight of 341.57 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylidyne-1-methyl-7-(2-piperidin-1-ylethyl)-1λ6-thia-4,7-diazacycloundecan-3-one is sourced from PubChem (CID 91557261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).