5-[(3-methylthiophen-2-yl)methyl]-1,5-diazacycloundecan-2-one

C15H24N2OS — CID 110201405

IUPAC5-[(3-methylthiophen-2-yl)methyl]-1,5-diazacycloundecan-2-one
SMILESCc1ccsc1CN1CCCCCCNC(=O)CC1
InChIInChI=1S/C15H24N2OS/c1-13-7-11-19-14(13)12-17-9-5-3-2-4-8-16-15(18)6-10-17/h7,11H,2-6,8-10,12H2,1H3,(H,16,18)
InChIKeyDXUPUTOHHXVCIY-UHFFFAOYSA-N
MW280.44 g/mol
LogP2.94
Rot. Bonds2

About 5-[(3-methylthiophen-2-yl)methyl]-1,5-diazacycloundecan-2-one

5-[(3-methylthiophen-2-yl)methyl]-1,5-diazacycloundecan-2-one (PubChem CID 110201405) has the molecular formula C15H24N2OS and a molecular weight of 280.44 g/mol. Its IUPAC name is 5-[(3-methylthiophen-2-yl)methyl]-1,5-diazacycloundecan-2-one.

Molecular Properties

Compound Name5-[(3-methylthiophen-2-yl)methyl]-1,5-diazacycloundecan-2-one
PubChem CID110201405
Molecular FormulaC15H24N2OS
Molecular Weight280.44 g/mol
Exact Mass280.16
IUPAC Name5-[(3-methylthiophen-2-yl)methyl]-1,5-diazacycloundecan-2-one
SMILESCc1ccsc1CN1CCCCCCNC(=O)CC1
InChIInChI=1S/C15H24N2OS/c1-13-7-11-19-14(13)12-17-9-5-3-2-4-8-16-15(18)6-10-17/h7,11H,2-6,8-10,12H2,1H3,(H,16,18)
InChIKeyDXUPUTOHHXVCIY-UHFFFAOYSA-N
XLogP2.94
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylthiophen-2-yl)methyl]-1,5-diazacycloundecan-2-one?
The IUPAC name of 5-[(3-methylthiophen-2-yl)methyl]-1,5-diazacycloundecan-2-one (CID 110201405) is 5-[(3-methylthiophen-2-yl)methyl]-1,5-diazacycloundecan-2-one.
What is the SMILES notation for 5-[(3-methylthiophen-2-yl)methyl]-1,5-diazacycloundecan-2-one?
The canonical SMILES for 5-[(3-methylthiophen-2-yl)methyl]-1,5-diazacycloundecan-2-one is Cc1ccsc1CN1CCCCCCNC(=O)CC1.
What is the InChIKey of 5-[(3-methylthiophen-2-yl)methyl]-1,5-diazacycloundecan-2-one?
The InChIKey is DXUPUTOHHXVCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2OS/c1-13-7-11-19-14(13)12-17-9-5-3-2-4-8-16-15(18)6-10-17/h7,11H,2-6,8-10,12H2,1H3,(H,16,18).
What are the key properties of 5-[(3-methylthiophen-2-yl)methyl]-1,5-diazacycloundecan-2-one?
5-[(3-methylthiophen-2-yl)methyl]-1,5-diazacycloundecan-2-one has a molecular weight of 280.44 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylthiophen-2-yl)methyl]-1,5-diazacycloundecan-2-one is sourced from PubChem (CID 110201405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).