12-(1,4-diazaspiro[5.5]undecan-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene

C18H24N4S — CID 8003094

IUPAC12-(1,4-diazaspiro[5.5]undecan-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
SMILESc1nc(N2CCNC3(CCCCC3)C2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C18H24N4S/c1-2-7-18(8-3-1)11-22(10-9-21-18)16-15-13-5-4-6-14(13)23-17(15)20-12-19-16/h12,21H,1-11H2
InChIKeyMHDDABJNUWOYII-UHFFFAOYSA-N
MW328.49 g/mol
LogP3.29
Rot. Bonds1

About 12-(1,4-diazaspiro[5.5]undecan-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene

12-(1,4-diazaspiro[5.5]undecan-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene (PubChem CID 8003094) has the molecular formula C18H24N4S and a molecular weight of 328.49 g/mol. Its IUPAC name is 12-(1,4-diazaspiro[5.5]undecan-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene.

Molecular Properties

Compound Name12-(1,4-diazaspiro[5.5]undecan-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
PubChem CID8003094
Molecular FormulaC18H24N4S
Molecular Weight328.49 g/mol
Exact Mass328.17
IUPAC Name12-(1,4-diazaspiro[5.5]undecan-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
SMILESc1nc(N2CCNC3(CCCCC3)C2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C18H24N4S/c1-2-7-18(8-3-1)11-22(10-9-21-18)16-15-13-5-4-6-14(13)23-17(15)20-12-19-16/h12,21H,1-11H2
InChIKeyMHDDABJNUWOYII-UHFFFAOYSA-N
XLogP3.29
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.49
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12-(1,4-diazaspiro[5.5]undecan-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(1,4-diazaspiro[5.5]undecan-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The IUPAC name of 12-(1,4-diazaspiro[5.5]undecan-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene (CID 8003094) is 12-(1,4-diazaspiro[5.5]undecan-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene.
What is the SMILES notation for 12-(1,4-diazaspiro[5.5]undecan-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The canonical SMILES for 12-(1,4-diazaspiro[5.5]undecan-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene is c1nc(N2CCNC3(CCCCC3)C2)c2c3c(sc2n1)CCC3.
What is the InChIKey of 12-(1,4-diazaspiro[5.5]undecan-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The InChIKey is MHDDABJNUWOYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4S/c1-2-7-18(8-3-1)11-22(10-9-21-18)16-15-13-5-4-6-14(13)23-17(15)20-12-19-16/h12,21H,1-11H2.
What are the key properties of 12-(1,4-diazaspiro[5.5]undecan-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
12-(1,4-diazaspiro[5.5]undecan-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene has a molecular weight of 328.49 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(1,4-diazaspiro[5.5]undecan-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene is sourced from PubChem (CID 8003094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).