6-(2-morpholin-4-ium-4-ylethyl)-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione

C25H32N3O3S+ — CID 2041193

IUPAC6-(2-morpholin-4-ium-4-ylethyl)-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione
SMILESO=c1c2c3c(sc2n(CC[NH+]2CCOCC2)c(=O)n1CCc1ccccc1)CCCCC3
InChIInChI=1S/C25H31N3O3S/c29-23-22-20-9-5-2-6-10-21(20)32-24(22)28(14-13-26-15-17-31-18-16-26)25(30)27(23)12-11-19-7-3-1-4-8-19/h1,3-4,7-8H,2,5-6,9-18H2/p+1
InChIKeyLLZFMUUAFXOJRP-UHFFFAOYSA-O
MW454.62 g/mol
LogP1.65
Rot. Bonds6

About 6-(2-morpholin-4-ium-4-ylethyl)-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione

6-(2-morpholin-4-ium-4-ylethyl)-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione (PubChem CID 2041193) has the molecular formula C25H32N3O3S+ and a molecular weight of 454.62 g/mol. Its IUPAC name is 6-(2-morpholin-4-ium-4-ylethyl)-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione.

Molecular Properties

Compound Name6-(2-morpholin-4-ium-4-ylethyl)-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione
PubChem CID2041193
Molecular FormulaC25H32N3O3S+
Molecular Weight454.62 g/mol
Exact Mass454.22
IUPAC Name6-(2-morpholin-4-ium-4-ylethyl)-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione
SMILESO=c1c2c3c(sc2n(CC[NH+]2CCOCC2)c(=O)n1CCc1ccccc1)CCCCC3
InChIInChI=1S/C25H31N3O3S/c29-23-22-20-9-5-2-6-10-21(20)32-24(22)28(14-13-26-15-17-31-18-16-26)25(30)27(23)12-11-19-7-3-1-4-8-19/h1,3-4,7-8H,2,5-6,9-18H2/p+1
InChIKeyLLZFMUUAFXOJRP-UHFFFAOYSA-O
XLogP1.65
TPSA57.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(2-morpholin-4-ium-4-ylethyl)-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-bis(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 18829368
4-benzyl-6-(2-pyrrolidin-1-ylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione
CID 2028127
2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(4-ethylphenyl)acetamide
CID 6621623
N-(2-chlorophenyl)-2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
CID 18829376
1-[(2-chloro-4-fluorophenyl)methyl]-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 18829366
3-methyl-7-(2-phenylethyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 1299609
N-(3-chloro-4-methylphenyl)-2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
CID 18829379
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 18829584
4-(furan-2-ylmethyl)-6-(2-pyrrolidin-1-ylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione
CID 666860
11-(2-phenylethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 713554
benzyl 2-(11-benzyl-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl)acetate
CID 22429228
1-(2-morpholin-4-ium-4-ylethyl)-5-phenyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
CID 7721711

Frequently Asked Questions

What is the IUPAC name of 6-(2-morpholin-4-ium-4-ylethyl)-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione?
The IUPAC name of 6-(2-morpholin-4-ium-4-ylethyl)-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione (CID 2041193) is 6-(2-morpholin-4-ium-4-ylethyl)-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione.
What is the SMILES notation for 6-(2-morpholin-4-ium-4-ylethyl)-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione?
The canonical SMILES for 6-(2-morpholin-4-ium-4-ylethyl)-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione is O=c1c2c3c(sc2n(CC[NH+]2CCOCC2)c(=O)n1CCc1ccccc1)CCCCC3.
What is the InChIKey of 6-(2-morpholin-4-ium-4-ylethyl)-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione?
The InChIKey is LLZFMUUAFXOJRP-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H31N3O3S/c29-23-22-20-9-5-2-6-10-21(20)32-24(22)28(14-13-26-15-17-31-18-16-26)25(30)27(23)12-11-19-7-3-1-4-8-19/h1,3-4,7-8H,2,5-6,9-18H2/p+1.
What are the key properties of 6-(2-morpholin-4-ium-4-ylethyl)-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione?
6-(2-morpholin-4-ium-4-ylethyl)-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione has a molecular weight of 454.62 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-morpholin-4-ium-4-ylethyl)-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione is sourced from PubChem (CID 2041193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).