2-[(1-methylimidazol-2-yl)methyl]-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane

C18H26N4OS — CID 118739739

IUPAC2-[(1-methylimidazol-2-yl)methyl]-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
SMILESCn1ccnc1CN1CCC2(COCCN(Cc3ccsc3)C2)C1
InChIInChI=1S/C18H26N4OS/c1-20-6-4-19-17(20)11-21-5-3-18(13-21)14-22(7-8-23-15-18)10-16-2-9-24-12-16/h2,4,6,9,12H,3,5,7-8,10-11,13-15H2,1H3
InChIKeyBFHJDIWEDLZKRM-UHFFFAOYSA-N
MW346.50 g/mol
LogP2.21
Rot. Bonds4

About 2-[(1-methylimidazol-2-yl)methyl]-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane

2-[(1-methylimidazol-2-yl)methyl]-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane (PubChem CID 118739739) has the molecular formula C18H26N4OS and a molecular weight of 346.50 g/mol. Its IUPAC name is 2-[(1-methylimidazol-2-yl)methyl]-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane.

Molecular Properties

Compound Name2-[(1-methylimidazol-2-yl)methyl]-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
PubChem CID118739739
Molecular FormulaC18H26N4OS
Molecular Weight346.50 g/mol
Exact Mass346.18
IUPAC Name2-[(1-methylimidazol-2-yl)methyl]-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
SMILESCn1ccnc1CN1CCC2(COCCN(Cc3ccsc3)C2)C1
InChIInChI=1S/C18H26N4OS/c1-20-6-4-19-17(20)11-21-5-3-18(13-21)14-22(7-8-23-15-18)10-16-2-9-24-12-16/h2,4,6,9,12H,3,5,7-8,10-11,13-15H2,1H3
InChIKeyBFHJDIWEDLZKRM-UHFFFAOYSA-N
XLogP2.21
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylimidazol-2-yl)methyl]-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane?
The IUPAC name of 2-[(1-methylimidazol-2-yl)methyl]-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane (CID 118739739) is 2-[(1-methylimidazol-2-yl)methyl]-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane.
What is the SMILES notation for 2-[(1-methylimidazol-2-yl)methyl]-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane?
The canonical SMILES for 2-[(1-methylimidazol-2-yl)methyl]-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane is Cn1ccnc1CN1CCC2(COCCN(Cc3ccsc3)C2)C1.
What is the InChIKey of 2-[(1-methylimidazol-2-yl)methyl]-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane?
The InChIKey is BFHJDIWEDLZKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS/c1-20-6-4-19-17(20)11-21-5-3-18(13-21)14-22(7-8-23-15-18)10-16-2-9-24-12-16/h2,4,6,9,12H,3,5,7-8,10-11,13-15H2,1H3.
What are the key properties of 2-[(1-methylimidazol-2-yl)methyl]-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane?
2-[(1-methylimidazol-2-yl)methyl]-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane has a molecular weight of 346.50 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylimidazol-2-yl)methyl]-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane is sourced from PubChem (CID 118739739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).