4-(15-chloro-13-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine

C22H26ClN5OS — CID 159672314

IUPAC4-(15-chloro-13-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine
SMILESClc1nc(N2CCCCC2)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CCCC4
InChIInChI=1S/C22H26ClN5OS/c23-22-24-17-16-14-6-2-3-7-15(14)19(28-10-12-29-13-11-28)25-21(16)30-18(17)20(26-22)27-8-4-1-5-9-27/h1-13H2
InChIKeyYAYSLXIZCOSOKK-UHFFFAOYSA-N
MW444.00 g/mol
LogP4.60
Rot. Bonds2

About 4-(15-chloro-13-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine

4-(15-chloro-13-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine (PubChem CID 159672314) has the molecular formula C22H26ClN5OS and a molecular weight of 444.00 g/mol. Its IUPAC name is 4-(15-chloro-13-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine.

Molecular Properties

Compound Name4-(15-chloro-13-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine
PubChem CID159672314
Molecular FormulaC22H26ClN5OS
Molecular Weight444.00 g/mol
Exact Mass443.15
IUPAC Name4-(15-chloro-13-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine
SMILESClc1nc(N2CCCCC2)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CCCC4
InChIInChI=1S/C22H26ClN5OS/c23-22-24-17-16-14-6-2-3-7-15(14)19(28-10-12-29-13-11-28)25-21(16)30-18(17)20(26-22)27-8-4-1-5-9-27/h1-13H2
InChIKeyYAYSLXIZCOSOKK-UHFFFAOYSA-N
XLogP4.60
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.00
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(15-chloro-13-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(15-chloro-13-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine?
The IUPAC name of 4-(15-chloro-13-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine (CID 159672314) is 4-(15-chloro-13-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine.
What is the SMILES notation for 4-(15-chloro-13-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine?
The canonical SMILES for 4-(15-chloro-13-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine is Clc1nc(N2CCCCC2)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CCCC4.
What is the InChIKey of 4-(15-chloro-13-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine?
The InChIKey is YAYSLXIZCOSOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5OS/c23-22-24-17-16-14-6-2-3-7-15(14)19(28-10-12-29-13-11-28)25-21(16)30-18(17)20(26-22)27-8-4-1-5-9-27/h1-13H2.
What are the key properties of 4-(15-chloro-13-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine?
4-(15-chloro-13-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine has a molecular weight of 444.00 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(15-chloro-13-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine is sourced from PubChem (CID 159672314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).