4-[(1S)-1-[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]ethyl]-1,4-thiazinane 1,1-dioxide

C27H28N6O4S — CID 126620989

IUPAC4-[(1S)-1-[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]ethyl]-1,4-thiazinane 1,1-dioxide
SMILESC[C@@H](c1cnc2oc3c(N4CCOCC4)nc(-c4cccc5[nH]ccc45)nc3c2c1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C27H28N6O4S/c1-17(32-9-13-38(34,35)14-10-32)18-15-21-23-24(37-27(21)29-16-18)26(33-7-11-36-12-8-33)31-25(30-23)20-3-2-4-22-19(20)5-6-28-22/h2-6,15-17,28H,7-14H2,1H3/t17-/m0/s1
InChIKeyJUZRGSIQDZNGIZ-KRWDZBQOSA-N
MW532.63 g/mol
LogP3.55
Rot. Bonds4

About 4-[(1S)-1-[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]ethyl]-1,4-thiazinane 1,1-dioxide

4-[(1S)-1-[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]ethyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 126620989) has the molecular formula C27H28N6O4S and a molecular weight of 532.63 g/mol. Its IUPAC name is 4-[(1S)-1-[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]ethyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[(1S)-1-[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]ethyl]-1,4-thiazinane 1,1-dioxide
PubChem CID126620989
Molecular FormulaC27H28N6O4S
Molecular Weight532.63 g/mol
Exact Mass532.19
IUPAC Name4-[(1S)-1-[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]ethyl]-1,4-thiazinane 1,1-dioxide
SMILESC[C@@H](c1cnc2oc3c(N4CCOCC4)nc(-c4cccc5[nH]ccc45)nc3c2c1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C27H28N6O4S/c1-17(32-9-13-38(34,35)14-10-32)18-15-21-23-24(37-27(21)29-16-18)26(33-7-11-36-12-8-33)31-25(30-23)20-3-2-4-22-19(20)5-6-28-22/h2-6,15-17,28H,7-14H2,1H3/t17-/m0/s1
InChIKeyJUZRGSIQDZNGIZ-KRWDZBQOSA-N
XLogP3.55
TPSA117.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.63
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[(1S)-1-[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]ethyl]-1,4-thiazinane 1,1-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]ethyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[(1S)-1-[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]ethyl]-1,4-thiazinane 1,1-dioxide (CID 126620989) is 4-[(1S)-1-[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]ethyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[(1S)-1-[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]ethyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[(1S)-1-[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]ethyl]-1,4-thiazinane 1,1-dioxide is C[C@@H](c1cnc2oc3c(N4CCOCC4)nc(-c4cccc5[nH]ccc45)nc3c2c1)N1CCS(=O)(=O)CC1.
What is the InChIKey of 4-[(1S)-1-[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]ethyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is JUZRGSIQDZNGIZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H28N6O4S/c1-17(32-9-13-38(34,35)14-10-32)18-15-21-23-24(37-27(21)29-16-18)26(33-7-11-36-12-8-33)31-25(30-23)20-3-2-4-22-19(20)5-6-28-22/h2-6,15-17,28H,7-14H2,1H3/t17-/m0/s1.
What are the key properties of 4-[(1S)-1-[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]ethyl]-1,4-thiazinane 1,1-dioxide?
4-[(1S)-1-[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]ethyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 532.63 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]ethyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 126620989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).