3-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

C20H23N5OS — CID 50960500

IUPAC3-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene
SMILESc1cncc(COC2CCN(c3ncnc4sc5c(c34)CCNC5)CC2)c1
InChIInChI=1S/C20H23N5OS/c1-2-14(10-21-6-1)12-26-15-4-8-25(9-5-15)19-18-16-3-7-22-11-17(16)27-20(18)24-13-23-19/h1-2,6,10,13,15,22H,3-5,7-9,11-12H2
InChIKeyOHCFUGAFJHZTRH-UHFFFAOYSA-N
MW381.51 g/mol
LogP2.92
Rot. Bonds4

About 3-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

3-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene (PubChem CID 50960500) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is 3-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene.

Molecular Properties

Compound Name3-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene
PubChem CID50960500
Molecular FormulaC20H23N5OS
Molecular Weight381.51 g/mol
Exact Mass381.16
IUPAC Name3-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene
SMILESc1cncc(COC2CCN(c3ncnc4sc5c(c34)CCNC5)CC2)c1
InChIInChI=1S/C20H23N5OS/c1-2-14(10-21-6-1)12-26-15-4-8-25(9-5-15)19-18-16-3-7-22-11-17(16)27-20(18)24-13-23-19/h1-2,6,10,13,15,22H,3-5,7-9,11-12H2
InChIKeyOHCFUGAFJHZTRH-UHFFFAOYSA-N
XLogP2.92
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene with MolForge

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Related Compounds

3-fluoro-4-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]pyridine
CID 72908403
N-pyridin-3-yl-N'-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine
CID 50961788
(7S)-7-methyl-4-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 703878
N-(2-pyridin-3-yloxypropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 50975075
3-[[(3R)-pyrrolidin-3-yl]oxymethyl]pyridine;dihydrochloride
CID 66987447
(7R)-7-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 9283280
6-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridine
CID 56896281
3-methyl-4-[1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)pyrrolidin-2-yl]-1,2,5-oxadiazole;dihydrochloride
CID 154890968
3-[[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]oxymethyl]pyridine
CID 171909488
(7R)-4-(4-benzylpiperazin-4-ium-1-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2250427
3-[(4-methylcyclohexyl)oxymethyl]pyridine
CID 142207375
(7R)-4-(azepan-1-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 703876

Frequently Asked Questions

What is the IUPAC name of 3-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene?
The IUPAC name of 3-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene (CID 50960500) is 3-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene.
What is the SMILES notation for 3-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene?
The canonical SMILES for 3-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene is c1cncc(COC2CCN(c3ncnc4sc5c(c34)CCNC5)CC2)c1.
What is the InChIKey of 3-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene?
The InChIKey is OHCFUGAFJHZTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-2-14(10-21-6-1)12-26-15-4-8-25(9-5-15)19-18-16-3-7-22-11-17(16)27-20(18)24-13-23-19/h1-2,6,10,13,15,22H,3-5,7-9,11-12H2.
What are the key properties of 3-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene?
3-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene has a molecular weight of 381.51 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene is sourced from PubChem (CID 50960500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).