8-[[1-(cyclobutylmethyl)piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

C20H25N3OS — CID 90666005

IUPAC8-[[1-(cyclobutylmethyl)piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESc1cc2c(OCC3CCN(CC4CCC4)CC3)nc3ccsc3n2c1
InChIInChI=1S/C20H25N3OS/c1-3-15(4-1)13-22-10-6-16(7-11-22)14-24-19-18-5-2-9-23(18)20-17(21-19)8-12-25-20/h2,5,8-9,12,15-16H,1,3-4,6-7,10-11,13-14H2
InChIKeyKOUWCKOYWSBBHY-UHFFFAOYSA-N
MW355.51 g/mol
LogP4.44
Rot. Bonds5

About 8-[[1-(cyclobutylmethyl)piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

8-[[1-(cyclobutylmethyl)piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (PubChem CID 90666005) has the molecular formula C20H25N3OS and a molecular weight of 355.51 g/mol. Its IUPAC name is 8-[[1-(cyclobutylmethyl)piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.

Molecular Properties

Compound Name8-[[1-(cyclobutylmethyl)piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
PubChem CID90666005
Molecular FormulaC20H25N3OS
Molecular Weight355.51 g/mol
Exact Mass355.17
IUPAC Name8-[[1-(cyclobutylmethyl)piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESc1cc2c(OCC3CCN(CC4CCC4)CC3)nc3ccsc3n2c1
InChIInChI=1S/C20H25N3OS/c1-3-15(4-1)13-22-10-6-16(7-11-22)14-24-19-18-5-2-9-23(18)20-17(21-19)8-12-25-20/h2,5,8-9,12,15-16H,1,3-4,6-7,10-11,13-14H2
InChIKeyKOUWCKOYWSBBHY-UHFFFAOYSA-N
XLogP4.44
TPSA29.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[[1-(cyclobutylmethyl)piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The IUPAC name of 8-[[1-(cyclobutylmethyl)piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (CID 90666005) is 8-[[1-(cyclobutylmethyl)piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.
What is the SMILES notation for 8-[[1-(cyclobutylmethyl)piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The canonical SMILES for 8-[[1-(cyclobutylmethyl)piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is c1cc2c(OCC3CCN(CC4CCC4)CC3)nc3ccsc3n2c1.
What is the InChIKey of 8-[[1-(cyclobutylmethyl)piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The InChIKey is KOUWCKOYWSBBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3OS/c1-3-15(4-1)13-22-10-6-16(7-11-22)14-24-19-18-5-2-9-23(18)20-17(21-19)8-12-25-20/h2,5,8-9,12,15-16H,1,3-4,6-7,10-11,13-14H2.
What are the key properties of 8-[[1-(cyclobutylmethyl)piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
8-[[1-(cyclobutylmethyl)piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene has a molecular weight of 355.51 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[1-(cyclobutylmethyl)piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is sourced from PubChem (CID 90666005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).