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

C21H21N3OS — CID 90665992

IUPAC8-(1-benzylpiperidin-4-yl)oxy-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESc1ccc(CN2CCC(Oc3nc4ccsc4n4cccc34)CC2)cc1
InChIInChI=1S/C21H21N3OS/c1-2-5-16(6-3-1)15-23-12-8-17(9-13-23)25-20-19-7-4-11-24(19)21-18(22-20)10-14-26-21/h1-7,10-11,14,17H,8-9,12-13,15H2
InChIKeyARPPGOSATDMFRN-UHFFFAOYSA-N
MW363.49 g/mol
LogP4.59
Rot. Bonds4

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

8-(1-benzylpiperidin-4-yl)oxy-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (PubChem CID 90665992) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is 8-(1-benzylpiperidin-4-yl)oxy-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.

Molecular Properties

Compound Name8-(1-benzylpiperidin-4-yl)oxy-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
PubChem CID90665992
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC Name8-(1-benzylpiperidin-4-yl)oxy-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESc1ccc(CN2CCC(Oc3nc4ccsc4n4cccc34)CC2)cc1
InChIInChI=1S/C21H21N3OS/c1-2-5-16(6-3-1)15-23-12-8-17(9-13-23)25-20-19-7-4-11-24(19)21-18(22-20)10-14-26-21/h1-7,10-11,14,17H,8-9,12-13,15H2
InChIKeyARPPGOSATDMFRN-UHFFFAOYSA-N
XLogP4.59
TPSA29.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-(1-benzylpiperidin-4-yl)oxy-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene with MolForge

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Related Compounds

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
1-benzyl-4-phenylmethoxypiperidine
CID 15892976
2-(azepan-1-yl)-4-(1-benzylpiperidin-4-yl)oxy-6,7-dimethoxyquinazoline
CID 71737955
1-benzyl-4-phenylmethoxypiperidine;hydrochloride
CID 18919828
2-(1-benzylpyrrolidin-3-yl)oxy-6-chloropyridin-3-amine
CID 115474532
1-(1-benzylpiperidin-4-yl)-2-chlorobenzimidazole
CID 18324773
4-[[4-(7-benzyl-2-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole
CID 70683180
4-(1-benzylpiperidin-4-yl)oxy-2-methylquinoline-6-carbonitrile
CID 70274027
4-(1-benzylpyrrolidin-3-yl)oxy-5-bromopyrimidin-2-amine
CID 80879763
4-(4-benzylpiperazin-1-yl)-8-chloropyrrolo[1,2-a]quinoxaline
CID 10619583
2-(1-benzylpyrrolidin-3-yl)oxypyridin-3-amine
CID 62911300
1-(1-benzylpiperidin-4-yl)-2-methylbenzimidazole
CID 21193036

Frequently Asked Questions

What is the IUPAC name of 8-(1-benzylpiperidin-4-yl)oxy-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The IUPAC name of 8-(1-benzylpiperidin-4-yl)oxy-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (CID 90665992) is 8-(1-benzylpiperidin-4-yl)oxy-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-benzylpiperidin-4-yl)oxy-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The canonical SMILES for 8-(1-benzylpiperidin-4-yl)oxy-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is c1ccc(CN2CCC(Oc3nc4ccsc4n4cccc34)CC2)cc1.
What is the InChIKey of 8-(1-benzylpiperidin-4-yl)oxy-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The InChIKey is ARPPGOSATDMFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS/c1-2-5-16(6-3-1)15-23-12-8-17(9-13-23)25-20-19-7-4-11-24(19)21-18(22-20)10-14-26-21/h1-7,10-11,14,17H,8-9,12-13,15H2.
What are the key properties of 8-(1-benzylpiperidin-4-yl)oxy-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
8-(1-benzylpiperidin-4-yl)oxy-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene has a molecular weight of 363.49 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-benzylpiperidin-4-yl)oxy-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is sourced from PubChem (CID 90665992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).