4-[(4-methylsulfonylmorpholin-2-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C15H20N4O4S2 — CID 50978993

IUPAC4-[(4-methylsulfonylmorpholin-2-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCS(=O)(=O)N1CCOC(Cn2cnc3sc4c(c3c2=O)CCNC4)C1
InChIInChI=1S/C15H20N4O4S2/c1-25(21,22)19-4-5-23-10(8-19)7-18-9-17-14-13(15(18)20)11-2-3-16-6-12(11)24-14/h9-10,16H,2-8H2,1H3
InChIKeyMIKZIUDBNTUKTM-UHFFFAOYSA-N
MW384.48 g/mol
LogP-0.24
Rot. Bonds3

About 4-[(4-methylsulfonylmorpholin-2-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

4-[(4-methylsulfonylmorpholin-2-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 50978993) has the molecular formula C15H20N4O4S2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 4-[(4-methylsulfonylmorpholin-2-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name4-[(4-methylsulfonylmorpholin-2-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID50978993
Molecular FormulaC15H20N4O4S2
Molecular Weight384.48 g/mol
Exact Mass384.09
IUPAC Name4-[(4-methylsulfonylmorpholin-2-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCS(=O)(=O)N1CCOC(Cn2cnc3sc4c(c3c2=O)CCNC4)C1
InChIInChI=1S/C15H20N4O4S2/c1-25(21,22)19-4-5-23-10(8-19)7-18-9-17-14-13(15(18)20)11-2-3-16-6-12(11)24-14/h9-10,16H,2-8H2,1H3
InChIKeyMIKZIUDBNTUKTM-UHFFFAOYSA-N
XLogP-0.24
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[(4-methylsulfonylmorpholin-2-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Related Compounds

4-[2-(1-phenylpyrazol-4-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 50965561
4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 70733293
4-[(2R)-2-(diethylamino)-2-(furan-2-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 95121022
4-(4-pyridin-2-ylbutyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 50975714
4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride
CID 154885551
(7R)-7-methyl-3-[2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1190024
3-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1075277
4-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 166274306
4-[(3R,4R)-4-piperidin-1-yloxolan-3-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;dihydrochloride
CID 154886219
3-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 39805308
4-[(1S)-1-thiophen-2-ylbutyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 95137497
11-(2-methylbenzoyl)-4-[[(2R)-oxolan-2-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 7494914

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylsulfonylmorpholin-2-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 4-[(4-methylsulfonylmorpholin-2-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 50978993) is 4-[(4-methylsulfonylmorpholin-2-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 4-[(4-methylsulfonylmorpholin-2-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 4-[(4-methylsulfonylmorpholin-2-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CS(=O)(=O)N1CCOC(Cn2cnc3sc4c(c3c2=O)CCNC4)C1.
What is the InChIKey of 4-[(4-methylsulfonylmorpholin-2-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is MIKZIUDBNTUKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O4S2/c1-25(21,22)19-4-5-23-10(8-19)7-18-9-17-14-13(15(18)20)11-2-3-16-6-12(11)24-14/h9-10,16H,2-8H2,1H3.
What are the key properties of 4-[(4-methylsulfonylmorpholin-2-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
4-[(4-methylsulfonylmorpholin-2-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 384.48 g/mol, XLogP of -0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylsulfonylmorpholin-2-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 50978993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).