4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-N-(oxolan-2-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine

C24H31N5O3S2 — CID 4556247

IUPAC4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-N-(oxolan-2-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
SMILESCSc1nc(NCC2CCCO2)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CC(C)(C)OC4
InChIInChI=1S/C24H31N5O3S2/c1-24(2)11-15-16(13-32-24)21(29-6-9-30-10-7-29)28-22-17(15)18-19(34-22)20(27-23(26-18)33-3)25-12-14-5-4-8-31-14/h14H,4-13H2,1-3H3,(H,25,26,27)
InChIKeyYOVQXSHGGPITFC-UHFFFAOYSA-N
MW501.68 g/mol
LogP4.24
Rot. Bonds5

About 4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-N-(oxolan-2-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine

4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-N-(oxolan-2-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine (PubChem CID 4556247) has the molecular formula C24H31N5O3S2 and a molecular weight of 501.68 g/mol. Its IUPAC name is 4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-N-(oxolan-2-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine.

Molecular Properties

Compound Name4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-N-(oxolan-2-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
PubChem CID4556247
Molecular FormulaC24H31N5O3S2
Molecular Weight501.68 g/mol
Exact Mass501.19
IUPAC Name4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-N-(oxolan-2-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
SMILESCSc1nc(NCC2CCCO2)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CC(C)(C)OC4
InChIInChI=1S/C24H31N5O3S2/c1-24(2)11-15-16(13-32-24)21(29-6-9-30-10-7-29)28-22-17(15)18-19(34-22)20(27-23(26-18)33-3)25-12-14-5-4-8-31-14/h14H,4-13H2,1-3H3,(H,25,26,27)
InChIKeyYOVQXSHGGPITFC-UHFFFAOYSA-N
XLogP4.24
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.68
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-N-(oxolan-2-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-N-(oxolan-2-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine?
The IUPAC name of 4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-N-(oxolan-2-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine (CID 4556247) is 4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-N-(oxolan-2-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine.
What is the SMILES notation for 4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-N-(oxolan-2-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine?
The canonical SMILES for 4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-N-(oxolan-2-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine is CSc1nc(NCC2CCCO2)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CC(C)(C)OC4.
What is the InChIKey of 4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-N-(oxolan-2-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine?
The InChIKey is YOVQXSHGGPITFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3S2/c1-24(2)11-15-16(13-32-24)21(29-6-9-30-10-7-29)28-22-17(15)18-19(34-22)20(27-23(26-18)33-3)25-12-14-5-4-8-31-14/h14H,4-13H2,1-3H3,(H,25,26,27).
What are the key properties of 4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-N-(oxolan-2-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine?
4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-N-(oxolan-2-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine has a molecular weight of 501.68 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-N-(oxolan-2-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine is sourced from PubChem (CID 4556247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).