(12S)-12-(2-morpholin-4-yl-2-oxoethyl)-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one

C15H19N3O3S — CID 93487504

IUPAC(12S)-12-(2-morpholin-4-yl-2-oxoethyl)-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
SMILESO=C(C[C@H]1CSc2nc3c(c(=O)n21)CCC3)N1CCOCC1
InChIInChI=1S/C15H19N3O3S/c19-13(17-4-6-21-7-5-17)8-10-9-22-15-16-12-3-1-2-11(12)14(20)18(10)15/h10H,1-9H2/t10-/m0/s1
InChIKeyDFFOVVWWFWLEKY-JTQLQIEISA-N
MW321.40 g/mol
LogP0.63
Rot. Bonds2

About (12S)-12-(2-morpholin-4-yl-2-oxoethyl)-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one

(12S)-12-(2-morpholin-4-yl-2-oxoethyl)-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one (PubChem CID 93487504) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is (12S)-12-(2-morpholin-4-yl-2-oxoethyl)-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one.

Molecular Properties

Compound Name(12S)-12-(2-morpholin-4-yl-2-oxoethyl)-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
PubChem CID93487504
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name(12S)-12-(2-morpholin-4-yl-2-oxoethyl)-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
SMILESO=C(C[C@H]1CSc2nc3c(c(=O)n21)CCC3)N1CCOCC1
InChIInChI=1S/C15H19N3O3S/c19-13(17-4-6-21-7-5-17)8-10-9-22-15-16-12-3-1-2-11(12)14(20)18(10)15/h10H,1-9H2/t10-/m0/s1
InChIKeyDFFOVVWWFWLEKY-JTQLQIEISA-N
XLogP0.63
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (12S)-12-(2-morpholin-4-yl-2-oxoethyl)-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one with MolForge

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Launch Full Analysis

Related Compounds

12-[2-(4-Methylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.0^{3,7}]dodeca-3(7),8-dien-2-one
CID 44044867
3-(2-morpholino-2-oxoethyl)-6,7,8,9-tetrahydro-2H-thiazolo[2,3-b]quinazolin-5(3H)-one
CID 44044900
7-ethyl-3-(2-morpholino-2-oxoethyl)-2H-thiazolo[3,2-a]pyrimidin-5(3H)-one
CID 16868216
6,7-dimethyl-3-(2-morpholino-2-oxoethyl)-2H-thiazolo[3,2-a]pyrimidin-5(3H)-one
CID 16868976
Ethyl 1-(2-(5-oxo-2,3,5,6,7,8-hexahydrocyclopenta[d]thiazolo[3,2-a]pyrimidin-3-yl)acetyl)piperidine-4-carboxylate
CID 44044849
3-(2-morpholino-2-oxoethyl)-7-propyl-2H-thiazolo[3,2-a]pyrimidin-5(3H)-one
CID 16868406
7-isopropyl-3-(2-morpholino-2-oxoethyl)-2H-thiazolo[3,2-a]pyrimidin-5(3H)-one
CID 16868596
7-(tert-butyl)-3-(2-morpholino-2-oxoethyl)-2H-thiazolo[3,2-a]pyrimidin-5(3H)-one
CID 16868786
6-ethyl-7-methyl-3-(2-oxo-2-(piperidin-1-yl)ethyl)-2H-thiazolo[3,2-a]pyrimidin-5(3H)-one
CID 16869155
6-ethyl-7-methyl-3-(2-(2-methylpiperidin-1-yl)-2-oxoethyl)-2H-thiazolo[3,2-a]pyrimidin-5(3H)-one
CID 16869156
6-ethyl-7-methyl-3-(2-morpholino-2-oxoethyl)-2H-thiazolo[3,2-a]pyrimidin-5(3H)-one
CID 16869166
(12R)-12-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
CID 27603167

Frequently Asked Questions

What is the IUPAC name of (12S)-12-(2-morpholin-4-yl-2-oxoethyl)-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one?
The IUPAC name of (12S)-12-(2-morpholin-4-yl-2-oxoethyl)-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one (CID 93487504) is (12S)-12-(2-morpholin-4-yl-2-oxoethyl)-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one.
What is the SMILES notation for (12S)-12-(2-morpholin-4-yl-2-oxoethyl)-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one?
The canonical SMILES for (12S)-12-(2-morpholin-4-yl-2-oxoethyl)-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one is O=C(C[C@H]1CSc2nc3c(c(=O)n21)CCC3)N1CCOCC1.
What is the InChIKey of (12S)-12-(2-morpholin-4-yl-2-oxoethyl)-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one?
The InChIKey is DFFOVVWWFWLEKY-JTQLQIEISA-N. The full InChI is InChI=1S/C15H19N3O3S/c19-13(17-4-6-21-7-5-17)8-10-9-22-15-16-12-3-1-2-11(12)14(20)18(10)15/h10H,1-9H2/t10-/m0/s1.
What are the key properties of (12S)-12-(2-morpholin-4-yl-2-oxoethyl)-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one?
(12S)-12-(2-morpholin-4-yl-2-oxoethyl)-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one has a molecular weight of 321.40 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-12-(2-morpholin-4-yl-2-oxoethyl)-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one is sourced from PubChem (CID 93487504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).