1-(2-methylpiperidin-1-yl)-2-(17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-ylsulfanyl)ethanone

C21H20N4OS2 — CID 43817179

IUPAC1-(2-methylpiperidin-1-yl)-2-(17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-ylsulfanyl)ethanone
SMILESCC1CCCCN1C(=O)CSc1ncnc2c1sc1nc3ccccc3cc12
InChIInChI=1S/C21H20N4OS2/c1-13-6-4-5-9-25(13)17(26)11-27-21-19-18(22-12-23-21)15-10-14-7-2-3-8-16(14)24-20(15)28-19/h2-3,7-8,10,12-13H,4-6,9,11H2,1H3
InChIKeyAVSRIUHIMYPRLU-UHFFFAOYSA-N
MW408.55 g/mol
LogP4.89
Rot. Bonds3

About 1-(2-methylpiperidin-1-yl)-2-(17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-ylsulfanyl)ethanone

1-(2-methylpiperidin-1-yl)-2-(17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-ylsulfanyl)ethanone (PubChem CID 43817179) has the molecular formula C21H20N4OS2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 1-(2-methylpiperidin-1-yl)-2-(17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(2-methylpiperidin-1-yl)-2-(17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-ylsulfanyl)ethanone
PubChem CID43817179
Molecular FormulaC21H20N4OS2
Molecular Weight408.55 g/mol
Exact Mass408.11
IUPAC Name1-(2-methylpiperidin-1-yl)-2-(17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-ylsulfanyl)ethanone
SMILESCC1CCCCN1C(=O)CSc1ncnc2c1sc1nc3ccccc3cc12
InChIInChI=1S/C21H20N4OS2/c1-13-6-4-5-9-25(13)17(26)11-27-21-19-18(22-12-23-21)15-10-14-7-2-3-8-16(14)24-20(15)28-19/h2-3,7-8,10,12-13H,4-6,9,11H2,1H3
InChIKeyAVSRIUHIMYPRLU-UHFFFAOYSA-N
XLogP4.89
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(2-methylpiperidin-1-yl)-2-(17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-ylsulfanyl)ethanone with MolForge

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Related Compounds

2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 7468825
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5,7-dimethyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-yl)sulfanyl]ethanone
CID 1431091
1-[(2R)-2-ethylpiperidin-1-yl]-2-quinazolin-4-ylsulfanylethanone
CID 2403913
1-[(2S)-2-ethylpiperidin-1-yl]-2-quinazolin-4-ylsulfanylethanone
CID 2403911
1-[(2S)-2-ethylpiperidin-1-yl]-2-(3-methylquinolin-2-yl)sulfanylethanone
CID 860340
5-benzyl-4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 94071325
2-(3-ethyl-7-methylquinolin-2-yl)sulfanyl-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 857940
2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 3227731
4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-[(2R)-2-phenylpropyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 94071439
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 4555242
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 7296297
2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 2610925

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpiperidin-1-yl)-2-(17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-ylsulfanyl)ethanone?
The IUPAC name of 1-(2-methylpiperidin-1-yl)-2-(17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-ylsulfanyl)ethanone (CID 43817179) is 1-(2-methylpiperidin-1-yl)-2-(17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(2-methylpiperidin-1-yl)-2-(17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-ylsulfanyl)ethanone?
The canonical SMILES for 1-(2-methylpiperidin-1-yl)-2-(17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-ylsulfanyl)ethanone is CC1CCCCN1C(=O)CSc1ncnc2c1sc1nc3ccccc3cc12.
What is the InChIKey of 1-(2-methylpiperidin-1-yl)-2-(17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-ylsulfanyl)ethanone?
The InChIKey is AVSRIUHIMYPRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS2/c1-13-6-4-5-9-25(13)17(26)11-27-21-19-18(22-12-23-21)15-10-14-7-2-3-8-16(14)24-20(15)28-19/h2-3,7-8,10,12-13H,4-6,9,11H2,1H3.
What are the key properties of 1-(2-methylpiperidin-1-yl)-2-(17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-ylsulfanyl)ethanone?
1-(2-methylpiperidin-1-yl)-2-(17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-ylsulfanyl)ethanone has a molecular weight of 408.55 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpiperidin-1-yl)-2-(17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-ylsulfanyl)ethanone is sourced from PubChem (CID 43817179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).