4-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(1,3-thiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane

C16H22N4OS2 — CID 118739410

IUPAC4-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(1,3-thiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane
SMILESCc1nc(CN2CCOC3(CCCN(c4nccs4)C3)C2)cs1
InChIInChI=1S/C16H22N4OS2/c1-13-18-14(10-23-13)9-19-6-7-21-16(11-19)3-2-5-20(12-16)15-17-4-8-22-15/h4,8,10H,2-3,5-7,9,11-12H2,1H3
InChIKeyPQKNDMPGOCBWPA-UHFFFAOYSA-N
MW350.51 g/mol
LogP2.78
Rot. Bonds3

About 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(1,3-thiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane

4-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(1,3-thiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane (PubChem CID 118739410) has the molecular formula C16H22N4OS2 and a molecular weight of 350.51 g/mol. Its IUPAC name is 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(1,3-thiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name4-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(1,3-thiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane
PubChem CID118739410
Molecular FormulaC16H22N4OS2
Molecular Weight350.51 g/mol
Exact Mass350.12
IUPAC Name4-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(1,3-thiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane
SMILESCc1nc(CN2CCOC3(CCCN(c4nccs4)C3)C2)cs1
InChIInChI=1S/C16H22N4OS2/c1-13-18-14(10-23-13)9-19-6-7-21-16(11-19)3-2-5-20(12-16)15-17-4-8-22-15/h4,8,10H,2-3,5-7,9,11-12H2,1H3
InChIKeyPQKNDMPGOCBWPA-UHFFFAOYSA-N
XLogP2.78
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(1,3-thiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane?
The IUPAC name of 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(1,3-thiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane (CID 118739410) is 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(1,3-thiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane.
What is the SMILES notation for 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(1,3-thiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane?
The canonical SMILES for 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(1,3-thiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane is Cc1nc(CN2CCOC3(CCCN(c4nccs4)C3)C2)cs1.
What is the InChIKey of 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(1,3-thiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane?
The InChIKey is PQKNDMPGOCBWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS2/c1-13-18-14(10-23-13)9-19-6-7-21-16(11-19)3-2-5-20(12-16)15-17-4-8-22-15/h4,8,10H,2-3,5-7,9,11-12H2,1H3.
What are the key properties of 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(1,3-thiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane?
4-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(1,3-thiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane has a molecular weight of 350.51 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(1,3-thiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane is sourced from PubChem (CID 118739410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).