9-[(3-methylimidazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane

C18H27N5OS — CID 97396344

IUPAC9-[(3-methylimidazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane
SMILESCc1nc(CN2CCOCC23CCN(Cc2cncn2C)CC3)cs1
InChIInChI=1S/C18H27N5OS/c1-15-20-16(12-25-15)10-23-7-8-24-13-18(23)3-5-22(6-4-18)11-17-9-19-14-21(17)2/h9,12,14H,3-8,10-11,13H2,1-2H3
InChIKeyIRRBVISUMBCWDQ-UHFFFAOYSA-N
MW361.52 g/mol
LogP2.05
Rot. Bonds4

About 9-[(3-methylimidazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane

9-[(3-methylimidazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane (PubChem CID 97396344) has the molecular formula C18H27N5OS and a molecular weight of 361.52 g/mol. Its IUPAC name is 9-[(3-methylimidazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name9-[(3-methylimidazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane
PubChem CID97396344
Molecular FormulaC18H27N5OS
Molecular Weight361.52 g/mol
Exact Mass361.19
IUPAC Name9-[(3-methylimidazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane
SMILESCc1nc(CN2CCOCC23CCN(Cc2cncn2C)CC3)cs1
InChIInChI=1S/C18H27N5OS/c1-15-20-16(12-25-15)10-23-7-8-24-13-18(23)3-5-22(6-4-18)11-17-9-19-14-21(17)2/h9,12,14H,3-8,10-11,13H2,1-2H3
InChIKeyIRRBVISUMBCWDQ-UHFFFAOYSA-N
XLogP2.05
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.52
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[(3-methylimidazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane?
The IUPAC name of 9-[(3-methylimidazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane (CID 97396344) is 9-[(3-methylimidazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 9-[(3-methylimidazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane?
The canonical SMILES for 9-[(3-methylimidazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane is Cc1nc(CN2CCOCC23CCN(Cc2cncn2C)CC3)cs1.
What is the InChIKey of 9-[(3-methylimidazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane?
The InChIKey is IRRBVISUMBCWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5OS/c1-15-20-16(12-25-15)10-23-7-8-24-13-18(23)3-5-22(6-4-18)11-17-9-19-14-21(17)2/h9,12,14H,3-8,10-11,13H2,1-2H3.
What are the key properties of 9-[(3-methylimidazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane?
9-[(3-methylimidazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane has a molecular weight of 361.52 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3-methylimidazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 97396344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).