15-(4-benzylpiperidin-1-yl)-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene

C26H28N4OS — CID 2009258

IUPAC15-(4-benzylpiperidin-1-yl)-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene
SMILESCC1(C)Cc2nc3sc4c(N5CCC(Cc6ccccc6)CC5)ncnc4c3cc2CO1
InChIInChI=1S/C26H28N4OS/c1-26(2)14-21-19(15-31-26)13-20-22-23(32-25(20)29-21)24(28-16-27-22)30-10-8-18(9-11-30)12-17-6-4-3-5-7-17/h3-7,13,16,18H,8-12,14-15H2,1-2H3
InChIKeyJERAGSKFRJMXPJ-UHFFFAOYSA-N
MW444.60 g/mol
LogP5.55
Rot. Bonds3

About 15-(4-benzylpiperidin-1-yl)-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene

15-(4-benzylpiperidin-1-yl)-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene (PubChem CID 2009258) has the molecular formula C26H28N4OS and a molecular weight of 444.60 g/mol. Its IUPAC name is 15-(4-benzylpiperidin-1-yl)-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene.

Molecular Properties

Compound Name15-(4-benzylpiperidin-1-yl)-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene
PubChem CID2009258
Molecular FormulaC26H28N4OS
Molecular Weight444.60 g/mol
Exact Mass444.20
IUPAC Name15-(4-benzylpiperidin-1-yl)-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene
SMILESCC1(C)Cc2nc3sc4c(N5CCC(Cc6ccccc6)CC5)ncnc4c3cc2CO1
InChIInChI=1S/C26H28N4OS/c1-26(2)14-21-19(15-31-26)13-20-22-23(32-25(20)29-21)24(28-16-27-22)30-10-8-18(9-11-30)12-17-6-4-3-5-7-17/h3-7,13,16,18H,8-12,14-15H2,1-2H3
InChIKeyJERAGSKFRJMXPJ-UHFFFAOYSA-N
XLogP5.55
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 15-(4-benzylpiperidin-1-yl)-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene with MolForge

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Launch Full Analysis

Related Compounds

15-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene
CID 7441184
5,5-dimethyl-N-[(2R)-1-phenylpropan-2-yl]-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine
CID 1214027
5,5,15-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene
CID 156739202
2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)oxy]-1-phenylethanone
CID 1390988
N-[(2S)-butan-2-yl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine
CID 712872
(5S)-14-benzyl-5-ethyl-5-methyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
CID 39341115
4-(4-benzylpiperidin-1-yl)quinazoline
CID 1413843
4-(4-benzylpiperidin-1-yl)-6-methyl-5-phenylthieno[2,3-d]pyrimidine
CID 2132383
14-[2-(4-bromophenyl)-2-oxoethyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
CID 4689100
(4-benzylpiperidin-1-yl)-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidin-4-yl]methanone
CID 20889867
4-(4-benzylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-5-amine
CID 19137622
6-acetamido-12,12-dimethyl-N-(4-phenylbutan-2-yl)-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide
CID 4240456

Frequently Asked Questions

What is the IUPAC name of 15-(4-benzylpiperidin-1-yl)-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene?
The IUPAC name of 15-(4-benzylpiperidin-1-yl)-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene (CID 2009258) is 15-(4-benzylpiperidin-1-yl)-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene.
What is the SMILES notation for 15-(4-benzylpiperidin-1-yl)-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene?
The canonical SMILES for 15-(4-benzylpiperidin-1-yl)-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene is CC1(C)Cc2nc3sc4c(N5CCC(Cc6ccccc6)CC5)ncnc4c3cc2CO1.
What is the InChIKey of 15-(4-benzylpiperidin-1-yl)-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene?
The InChIKey is JERAGSKFRJMXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4OS/c1-26(2)14-21-19(15-31-26)13-20-22-23(32-25(20)29-21)24(28-16-27-22)30-10-8-18(9-11-30)12-17-6-4-3-5-7-17/h3-7,13,16,18H,8-12,14-15H2,1-2H3.
What are the key properties of 15-(4-benzylpiperidin-1-yl)-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene?
15-(4-benzylpiperidin-1-yl)-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene has a molecular weight of 444.60 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(4-benzylpiperidin-1-yl)-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene is sourced from PubChem (CID 2009258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).