2-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]acetamide

C18H26N2OS — CID 102555498

IUPAC2-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CN2CC3CC4CC(C3)CC2C4)s1
InChIInChI=1S/C18H26N2OS/c1-12-2-3-17(22-12)9-19-18(21)11-20-10-15-5-13-4-14(6-15)8-16(20)7-13/h2-3,13-16H,4-11H2,1H3,(H,19,21)
InChIKeyLKDQMIKFGACOKR-UHFFFAOYSA-N
MW318.49 g/mol
LogP3.18
Rot. Bonds4

About 2-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]acetamide

2-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 102555498) has the molecular formula C18H26N2OS and a molecular weight of 318.49 g/mol. Its IUPAC name is 2-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]acetamide
PubChem CID102555498
Molecular FormulaC18H26N2OS
Molecular Weight318.49 g/mol
Exact Mass318.18
IUPAC Name2-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CN2CC3CC4CC(C3)CC2C4)s1
InChIInChI=1S/C18H26N2OS/c1-12-2-3-17(22-12)9-19-18(21)11-20-10-15-5-13-4-14(6-15)8-16(20)7-13/h2-3,13-16H,4-11H2,1H3,(H,19,21)
InChIKeyLKDQMIKFGACOKR-UHFFFAOYSA-N
XLogP3.18
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of 2-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 102555498) is 2-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for 2-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for 2-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]acetamide is Cc1ccc(CNC(=O)CN2CC3CC4CC(C3)CC2C4)s1.
What is the InChIKey of 2-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is LKDQMIKFGACOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2OS/c1-12-2-3-17(22-12)9-19-18(21)11-20-10-15-5-13-4-14(6-15)8-16(20)7-13/h2-3,13-16H,4-11H2,1H3,(H,19,21).
What are the key properties of 2-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]acetamide?
2-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 318.49 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 102555498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).