3-(4-methylpiperazin-1-yl)-8-[(5-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane

C19H31N3OS — CID 118747193

IUPAC3-(4-methylpiperazin-1-yl)-8-[(5-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane
SMILESCc1ccc(CN2CCC3(CC2)CC(N2CCN(C)CC2)CO3)s1
InChIInChI=1S/C19H31N3OS/c1-16-3-4-18(24-16)14-21-7-5-19(6-8-21)13-17(15-23-19)22-11-9-20(2)10-12-22/h3-4,17H,5-15H2,1-2H3
InChIKeyOMSPEQSWXMTEGU-UHFFFAOYSA-N
MW349.54 g/mol
LogP2.43
Rot. Bonds3

About 3-(4-methylpiperazin-1-yl)-8-[(5-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane

3-(4-methylpiperazin-1-yl)-8-[(5-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane (PubChem CID 118747193) has the molecular formula C19H31N3OS and a molecular weight of 349.54 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-8-[(5-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-8-[(5-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane
PubChem CID118747193
Molecular FormulaC19H31N3OS
Molecular Weight349.54 g/mol
Exact Mass349.22
IUPAC Name3-(4-methylpiperazin-1-yl)-8-[(5-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane
SMILESCc1ccc(CN2CCC3(CC2)CC(N2CCN(C)CC2)CO3)s1
InChIInChI=1S/C19H31N3OS/c1-16-3-4-18(24-16)14-21-7-5-19(6-8-21)13-17(15-23-19)22-11-9-20(2)10-12-22/h3-4,17H,5-15H2,1-2H3
InChIKeyOMSPEQSWXMTEGU-UHFFFAOYSA-N
XLogP2.43
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.54
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-8-[(5-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-8-[(5-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane (CID 118747193) is 3-(4-methylpiperazin-1-yl)-8-[(5-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-8-[(5-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-8-[(5-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane is Cc1ccc(CN2CCC3(CC2)CC(N2CCN(C)CC2)CO3)s1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-8-[(5-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane?
The InChIKey is OMSPEQSWXMTEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3OS/c1-16-3-4-18(24-16)14-21-7-5-19(6-8-21)13-17(15-23-19)22-11-9-20(2)10-12-22/h3-4,17H,5-15H2,1-2H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)-8-[(5-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane?
3-(4-methylpiperazin-1-yl)-8-[(5-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane has a molecular weight of 349.54 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-8-[(5-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 118747193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).