10-[[benzyl-(3-ethoxy-2-hydroxypropyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C22H27N3O3S — CID 46016158

IUPAC10-[[benzyl-(3-ethoxy-2-hydroxypropyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCCOCC(O)CN(Cc1ccccc1)Cc1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIInChI=1S/C22H27N3O3S/c1-2-28-14-16(26)12-25(11-15-7-4-3-5-8-15)13-19-23-21(27)20-17-9-6-10-18(17)29-22(20)24-19/h3-5,7-8,16,26H,2,6,9-14H2,1H3,(H,23,24,27)
InChIKeyACHOVCXUQLMNMK-UHFFFAOYSA-N
MW413.54 g/mol
LogP2.87
Rot. Bonds9

About 10-[[benzyl-(3-ethoxy-2-hydroxypropyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

10-[[benzyl-(3-ethoxy-2-hydroxypropyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 46016158) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 10-[[benzyl-(3-ethoxy-2-hydroxypropyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name10-[[benzyl-(3-ethoxy-2-hydroxypropyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID46016158
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name10-[[benzyl-(3-ethoxy-2-hydroxypropyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCCOCC(O)CN(Cc1ccccc1)Cc1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIInChI=1S/C22H27N3O3S/c1-2-28-14-16(26)12-25(11-15-7-4-3-5-8-15)13-19-23-21(27)20-17-9-6-10-18(17)29-22(20)24-19/h3-5,7-8,16,26H,2,6,9-14H2,1H3,(H,23,24,27)
InChIKeyACHOVCXUQLMNMK-UHFFFAOYSA-N
XLogP2.87
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 10-[[benzyl-(3-ethoxy-2-hydroxypropyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one with MolForge

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Related Compounds

10-[[(3-ethoxy-2-hydroxypropyl)-propylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 46016185
2-[[benzyl-[(2R)-2-hydroxy-3-phenoxypropyl]amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93182516
10-[[[(2S)-3-ethoxy-2-hydroxypropyl]-(3-methylbutyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 93183613
2-[[(2-hydroxy-3-phenylmethoxypropyl)-(3-methylbutyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46016121
2-[[ethyl-[(2S)-2-hydroxy-3-phenylpropyl]amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93184287
(7R)-2-[[benzyl-[(2S)-2-hydroxy-3-phenylmethoxypropyl]amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93194580
10-[[[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]-propylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 93183580
10-[[[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-propylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 93183823
2-[[[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-propylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93183651
2-[[(2-hydroxy-3-phenylpropyl)-(3-methoxypropyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46015871
5-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-propylamino]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 42843907
2-[[(2-hydroxy-3-phenylpropyl)-(2-methoxyethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46015826

Frequently Asked Questions

What is the IUPAC name of 10-[[benzyl-(3-ethoxy-2-hydroxypropyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 10-[[benzyl-(3-ethoxy-2-hydroxypropyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 46016158) is 10-[[benzyl-(3-ethoxy-2-hydroxypropyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 10-[[benzyl-(3-ethoxy-2-hydroxypropyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 10-[[benzyl-(3-ethoxy-2-hydroxypropyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is CCOCC(O)CN(Cc1ccccc1)Cc1nc2sc3c(c2c(=O)[nH]1)CCC3.
What is the InChIKey of 10-[[benzyl-(3-ethoxy-2-hydroxypropyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is ACHOVCXUQLMNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-2-28-14-16(26)12-25(11-15-7-4-3-5-8-15)13-19-23-21(27)20-17-9-6-10-18(17)29-22(20)24-19/h3-5,7-8,16,26H,2,6,9-14H2,1H3,(H,23,24,27).
What are the key properties of 10-[[benzyl-(3-ethoxy-2-hydroxypropyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
10-[[benzyl-(3-ethoxy-2-hydroxypropyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 413.54 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[benzyl-(3-ethoxy-2-hydroxypropyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 46016158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).