4-[12-[(1-ethylidene-1,4-thiazinan-4-yl)methyl]-4-(1H-indol-4-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]morpholine

C28H30N6OS2 — CID 145260729

IUPAC4-[12-[(1-ethylidene-1,4-thiazinan-4-yl)methyl]-4-(1H-indol-4-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]morpholine
SMILESCC=S1CCN(Cc2cnc3sc4c(N5CCOCC5)nc(-c5cccc6[nH]ccc56)nc4c3c2)CC1
InChIInChI=1S/C28H30N6OS2/c1-2-37-14-10-33(11-15-37)18-19-16-22-24-25(36-28(22)30-17-19)27(34-8-12-35-13-9-34)32-26(31-24)21-4-3-5-23-20(21)6-7-29-23/h2-7,16-17,29H,8-15,18H2,1H3
InChIKeyJNWCKXAUHOJBKD-UHFFFAOYSA-N
MW530.72 g/mol
LogP5.13
Rot. Bonds4

About 4-[12-[(1-ethylidene-1,4-thiazinan-4-yl)methyl]-4-(1H-indol-4-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]morpholine

4-[12-[(1-ethylidene-1,4-thiazinan-4-yl)methyl]-4-(1H-indol-4-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]morpholine (PubChem CID 145260729) has the molecular formula C28H30N6OS2 and a molecular weight of 530.72 g/mol. Its IUPAC name is 4-[12-[(1-ethylidene-1,4-thiazinan-4-yl)methyl]-4-(1H-indol-4-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]morpholine.

Molecular Properties

Compound Name4-[12-[(1-ethylidene-1,4-thiazinan-4-yl)methyl]-4-(1H-indol-4-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]morpholine
PubChem CID145260729
Molecular FormulaC28H30N6OS2
Molecular Weight530.72 g/mol
Exact Mass530.19
IUPAC Name4-[12-[(1-ethylidene-1,4-thiazinan-4-yl)methyl]-4-(1H-indol-4-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]morpholine
SMILESCC=S1CCN(Cc2cnc3sc4c(N5CCOCC5)nc(-c5cccc6[nH]ccc56)nc4c3c2)CC1
InChIInChI=1S/C28H30N6OS2/c1-2-37-14-10-33(11-15-37)18-19-16-22-24-25(36-28(22)30-17-19)27(34-8-12-35-13-9-34)32-26(31-24)21-4-3-5-23-20(21)6-7-29-23/h2-7,16-17,29H,8-15,18H2,1H3
InChIKeyJNWCKXAUHOJBKD-UHFFFAOYSA-N
XLogP5.13
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.72
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[12-[(1-ethylidene-1,4-thiazinan-4-yl)methyl]-4-(1H-indol-4-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]morpholine with MolForge

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Related Compounds

PI-3065
CID 24937012
2-(1H-Indazol-4-yl)-6-(4-methyl-piperazin-1-ylmethyl)-4-morpholin-4-yl-thieno[3,2-d]pyrimidine
CID 11532472
2-(1H-indazol-4-yl)-4-morpholinothieno[3,2-d]pyrimidine
CID 25023743
2-[4-[[2-(6-fluoro-1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide
CID 57506726
2-[1-[[5-(5-fluoro-1H-indol-4-yl)-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidin-4-yl]propan-2-ol
CID 71453081
4-[6-[[(5aR,9aS)-1-(trifluoromethyl)-5,5a,6,8,9,9a-hexahydro-4H-[1,2,4]triazolo[4,3-a][1,6]naphthyridin-7-yl]methyl]-2-(1H-indol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 137633081
4-[6-[[(5aS,9aS)-1-methyl-5,5a,6,8,9,9a-hexahydro-4H-[1,2,4]triazolo[4,3-a][1,6]naphthyridin-7-yl]methyl]-2-(1H-indol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 137635017
4-[6-[[(5aR,9aS)-1-methyl-5,5a,6,8,9,9a-hexahydro-4H-[1,2,4]triazolo[4,3-a][1,6]naphthyridin-7-yl]methyl]-2-(1H-indol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 137648826
4-[6-[[(5aS,9aR)-1-methyl-5,5a,6,8,9,9a-hexahydro-4H-[1,2,4]triazolo[4,3-a][1,6]naphthyridin-7-yl]methyl]-2-(1H-indol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 155551405
4,4-dimethyl-8-morpholin-4-yl-N-(pyridin-3-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
CID 11633996
2-(1H-Indol-4-yl)-6-(4-methanesulfonyl-piperazin-1-ylmethyl)-4-morpholin-4-yl-thieno[3,2-d]pyrimidine
CID 11634899
4,4-dimethyl-8-morpholin-4-yl-N-(pyridin-4-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
CID 11648288

Frequently Asked Questions

What is the IUPAC name of 4-[12-[(1-ethylidene-1,4-thiazinan-4-yl)methyl]-4-(1H-indol-4-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]morpholine?
The IUPAC name of 4-[12-[(1-ethylidene-1,4-thiazinan-4-yl)methyl]-4-(1H-indol-4-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]morpholine (CID 145260729) is 4-[12-[(1-ethylidene-1,4-thiazinan-4-yl)methyl]-4-(1H-indol-4-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]morpholine.
What is the SMILES notation for 4-[12-[(1-ethylidene-1,4-thiazinan-4-yl)methyl]-4-(1H-indol-4-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]morpholine?
The canonical SMILES for 4-[12-[(1-ethylidene-1,4-thiazinan-4-yl)methyl]-4-(1H-indol-4-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]morpholine is CC=S1CCN(Cc2cnc3sc4c(N5CCOCC5)nc(-c5cccc6[nH]ccc56)nc4c3c2)CC1.
What is the InChIKey of 4-[12-[(1-ethylidene-1,4-thiazinan-4-yl)methyl]-4-(1H-indol-4-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]morpholine?
The InChIKey is JNWCKXAUHOJBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6OS2/c1-2-37-14-10-33(11-15-37)18-19-16-22-24-25(36-28(22)30-17-19)27(34-8-12-35-13-9-34)32-26(31-24)21-4-3-5-23-20(21)6-7-29-23/h2-7,16-17,29H,8-15,18H2,1H3.
What are the key properties of 4-[12-[(1-ethylidene-1,4-thiazinan-4-yl)methyl]-4-(1H-indol-4-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]morpholine?
4-[12-[(1-ethylidene-1,4-thiazinan-4-yl)methyl]-4-(1H-indol-4-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]morpholine has a molecular weight of 530.72 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[12-[(1-ethylidene-1,4-thiazinan-4-yl)methyl]-4-(1H-indol-4-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]morpholine is sourced from PubChem (CID 145260729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).