5-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[(4-methoxyphenyl)methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,10-tetraen-7-amine

C25H33N5O2S — CID 175945644

IUPAC5-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[(4-methoxyphenyl)methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,10-tetraen-7-amine
SMILESCOc1ccc(CN2CN(CCCN3CC(C)OC(C)C3)c3c(N)nc4ccsc4c32)cc1
InChIInChI=1S/C25H33N5O2S/c1-17-13-28(14-18(2)32-17)10-4-11-29-16-30(15-19-5-7-20(31-3)8-6-19)22-23(29)25(26)27-21-9-12-33-24(21)22/h5-9,12,17-18H,4,10-11,13-16H2,1-3H3,(H2,26,27)
InChIKeyCHYHGLMDNHPMQH-UHFFFAOYSA-N
MW467.64 g/mol
LogP4.17
Rot. Bonds7

About 5-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[(4-methoxyphenyl)methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,10-tetraen-7-amine

5-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[(4-methoxyphenyl)methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,10-tetraen-7-amine (PubChem CID 175945644) has the molecular formula C25H33N5O2S and a molecular weight of 467.64 g/mol. Its IUPAC name is 5-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[(4-methoxyphenyl)methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,10-tetraen-7-amine.

Molecular Properties

Compound Name5-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[(4-methoxyphenyl)methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,10-tetraen-7-amine
PubChem CID175945644
Molecular FormulaC25H33N5O2S
Molecular Weight467.64 g/mol
Exact Mass467.24
IUPAC Name5-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[(4-methoxyphenyl)methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,10-tetraen-7-amine
SMILESCOc1ccc(CN2CN(CCCN3CC(C)OC(C)C3)c3c(N)nc4ccsc4c32)cc1
InChIInChI=1S/C25H33N5O2S/c1-17-13-28(14-18(2)32-17)10-4-11-29-16-30(15-19-5-7-20(31-3)8-6-19)22-23(29)25(26)27-21-9-12-33-24(21)22/h5-9,12,17-18H,4,10-11,13-16H2,1-3H3,(H2,26,27)
InChIKeyCHYHGLMDNHPMQH-UHFFFAOYSA-N
XLogP4.17
TPSA67.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.64
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[(4-methoxyphenyl)methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,10-tetraen-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[(4-methoxyphenyl)methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,10-tetraen-7-amine?
The IUPAC name of 5-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[(4-methoxyphenyl)methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,10-tetraen-7-amine (CID 175945644) is 5-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[(4-methoxyphenyl)methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,10-tetraen-7-amine.
What is the SMILES notation for 5-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[(4-methoxyphenyl)methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,10-tetraen-7-amine?
The canonical SMILES for 5-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[(4-methoxyphenyl)methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,10-tetraen-7-amine is COc1ccc(CN2CN(CCCN3CC(C)OC(C)C3)c3c(N)nc4ccsc4c32)cc1.
What is the InChIKey of 5-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[(4-methoxyphenyl)methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,10-tetraen-7-amine?
The InChIKey is CHYHGLMDNHPMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2S/c1-17-13-28(14-18(2)32-17)10-4-11-29-16-30(15-19-5-7-20(31-3)8-6-19)22-23(29)25(26)27-21-9-12-33-24(21)22/h5-9,12,17-18H,4,10-11,13-16H2,1-3H3,(H2,26,27).
What are the key properties of 5-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[(4-methoxyphenyl)methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,10-tetraen-7-amine?
5-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[(4-methoxyphenyl)methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,10-tetraen-7-amine has a molecular weight of 467.64 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[(4-methoxyphenyl)methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,10-tetraen-7-amine is sourced from PubChem (CID 175945644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).