12-[(1-ethylpiperidin-4-yl)methoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene

C17H23N3OS — CID 123263881

IUPAC12-[(1-ethylpiperidin-4-yl)methoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
SMILESCCN1CCC(COc2ncnc3sc4c(c23)CCC4)CC1
InChIInChI=1S/C17H23N3OS/c1-2-20-8-6-12(7-9-20)10-21-16-15-13-4-3-5-14(13)22-17(15)19-11-18-16/h11-12H,2-10H2,1H3
InChIKeyHNTXXCWIOJSDCP-UHFFFAOYSA-N
MW317.46 g/mol
LogP3.29
Rot. Bonds4

About 12-[(1-ethylpiperidin-4-yl)methoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene

12-[(1-ethylpiperidin-4-yl)methoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene (PubChem CID 123263881) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 12-[(1-ethylpiperidin-4-yl)methoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene.

Molecular Properties

Compound Name12-[(1-ethylpiperidin-4-yl)methoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
PubChem CID123263881
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name12-[(1-ethylpiperidin-4-yl)methoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
SMILESCCN1CCC(COc2ncnc3sc4c(c23)CCC4)CC1
InChIInChI=1S/C17H23N3OS/c1-2-20-8-6-12(7-9-20)10-21-16-15-13-4-3-5-14(13)22-17(15)19-11-18-16/h11-12H,2-10H2,1H3
InChIKeyHNTXXCWIOJSDCP-UHFFFAOYSA-N
XLogP3.29
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-[(1-ethylpiperidin-4-yl)methoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene with MolForge

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Related Compounds

N-(1-ethylpiperidin-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 8566000
4-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 717679
12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;methanamine;propanamide;hydroiodide
CID 144752336
N-propan-2-yl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide
CID 51139476
N-ethyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetamide
CID 2704385
ethyl(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)azanium chloride
CID 44665848
(2S)-1-(4-ethylpiperazin-1-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propan-1-one
CID 7886870
N-methyl-N-[[1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-4-yl]methyl]butan-1-amine
CID 78898667
1-(4-ethylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)ethanone
CID 4998623
N-cyclopentyl-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide
CID 112776080
(7R)-N-(1-ethylpiperidin-4-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 8566008
4-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 110172539

Frequently Asked Questions

What is the IUPAC name of 12-[(1-ethylpiperidin-4-yl)methoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The IUPAC name of 12-[(1-ethylpiperidin-4-yl)methoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene (CID 123263881) is 12-[(1-ethylpiperidin-4-yl)methoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene.
What is the SMILES notation for 12-[(1-ethylpiperidin-4-yl)methoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The canonical SMILES for 12-[(1-ethylpiperidin-4-yl)methoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene is CCN1CCC(COc2ncnc3sc4c(c23)CCC4)CC1.
What is the InChIKey of 12-[(1-ethylpiperidin-4-yl)methoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The InChIKey is HNTXXCWIOJSDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-2-20-8-6-12(7-9-20)10-21-16-15-13-4-3-5-14(13)22-17(15)19-11-18-16/h11-12H,2-10H2,1H3.
What are the key properties of 12-[(1-ethylpiperidin-4-yl)methoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
12-[(1-ethylpiperidin-4-yl)methoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene has a molecular weight of 317.46 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(1-ethylpiperidin-4-yl)methoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene is sourced from PubChem (CID 123263881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).