2-[(3-methylthiophen-2-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one

C18H28N2OS — CID 156611579

IUPAC2-[(3-methylthiophen-2-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCc1ccsc1CN1CCCCCCNC(=O)C2CCCC21
InChIInChI=1S/C18H28N2OS/c1-14-9-12-22-17(14)13-20-11-5-3-2-4-10-19-18(21)15-7-6-8-16(15)20/h9,12,15-16H,2-8,10-11,13H2,1H3,(H,19,21)
InChIKeyKYMRVEBZLCYPIE-UHFFFAOYSA-N
MW320.50 g/mol
LogP3.72
Rot. Bonds2

About 2-[(3-methylthiophen-2-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one

2-[(3-methylthiophen-2-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 156611579) has the molecular formula C18H28N2OS and a molecular weight of 320.50 g/mol. Its IUPAC name is 2-[(3-methylthiophen-2-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name2-[(3-methylthiophen-2-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
PubChem CID156611579
Molecular FormulaC18H28N2OS
Molecular Weight320.50 g/mol
Exact Mass320.19
IUPAC Name2-[(3-methylthiophen-2-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCc1ccsc1CN1CCCCCCNC(=O)C2CCCC21
InChIInChI=1S/C18H28N2OS/c1-14-9-12-22-17(14)13-20-11-5-3-2-4-10-19-18(21)15-7-6-8-16(15)20/h9,12,15-16H,2-8,10-11,13H2,1H3,(H,19,21)
InChIKeyKYMRVEBZLCYPIE-UHFFFAOYSA-N
XLogP3.72
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylthiophen-2-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of 2-[(3-methylthiophen-2-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one (CID 156611579) is 2-[(3-methylthiophen-2-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one.
What is the SMILES notation for 2-[(3-methylthiophen-2-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for 2-[(3-methylthiophen-2-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one is Cc1ccsc1CN1CCCCCCNC(=O)C2CCCC21.
What is the InChIKey of 2-[(3-methylthiophen-2-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is KYMRVEBZLCYPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2OS/c1-14-9-12-22-17(14)13-20-11-5-3-2-4-10-19-18(21)15-7-6-8-16(15)20/h9,12,15-16H,2-8,10-11,13H2,1H3,(H,19,21).
What are the key properties of 2-[(3-methylthiophen-2-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
2-[(3-methylthiophen-2-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 320.50 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylthiophen-2-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 156611579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).