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

C19H25N3OS — CID 44592109

IUPAC8-[(1-butylpiperidin-4-yl)methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESCCCCN1CCC(COc2nc3ccsc3n3cccc23)CC1
InChIInChI=1S/C19H25N3OS/c1-2-3-9-21-11-6-15(7-12-21)14-23-18-17-5-4-10-22(17)19-16(20-18)8-13-24-19/h4-5,8,10,13,15H,2-3,6-7,9,11-12,14H2,1H3
InChIKeyCZPMNOSNQHHGTD-UHFFFAOYSA-N
MW343.50 g/mol
LogP4.44
Rot. Bonds6

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

8-[(1-butylpiperidin-4-yl)methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (PubChem CID 44592109) has the molecular formula C19H25N3OS and a molecular weight of 343.50 g/mol. Its IUPAC name is 8-[(1-butylpiperidin-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-butylpiperidin-4-yl)methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
PubChem CID44592109
Molecular FormulaC19H25N3OS
Molecular Weight343.50 g/mol
Exact Mass343.17
IUPAC Name8-[(1-butylpiperidin-4-yl)methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESCCCCN1CCC(COc2nc3ccsc3n3cccc23)CC1
InChIInChI=1S/C19H25N3OS/c1-2-3-9-21-11-6-15(7-12-21)14-23-18-17-5-4-10-22(17)19-16(20-18)8-13-24-19/h4-5,8,10,13,15H,2-3,6-7,9,11-12,14H2,1H3
InChIKeyCZPMNOSNQHHGTD-UHFFFAOYSA-N
XLogP4.44
TPSA29.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
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-butylpiperidin-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-butylpiperidin-4-yl)methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (CID 44592109) is 8-[(1-butylpiperidin-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-butylpiperidin-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-butylpiperidin-4-yl)methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is CCCCN1CCC(COc2nc3ccsc3n3cccc23)CC1.
What is the InChIKey of 8-[(1-butylpiperidin-4-yl)methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The InChIKey is CZPMNOSNQHHGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3OS/c1-2-3-9-21-11-6-15(7-12-21)14-23-18-17-5-4-10-22(17)19-16(20-18)8-13-24-19/h4-5,8,10,13,15H,2-3,6-7,9,11-12,14H2,1H3.
What are the key properties of 8-[(1-butylpiperidin-4-yl)methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
8-[(1-butylpiperidin-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 343.50 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-butylpiperidin-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 44592109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).