N-(furan-2-ylmethyl)-4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-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

C24H27N5O3S2 — CID 4660725

IUPACN-(furan-2-ylmethyl)-4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-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/C24H27N5O3S2/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/h4-5,8H,6-7,9-13H2,1-3H3,(H,25,26,27)
InChIKeyHVWFPJNARMXMAE-UHFFFAOYSA-N
MW497.65 g/mol
LogP4.85
Rot. Bonds5

About N-(furan-2-ylmethyl)-4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-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

N-(furan-2-ylmethyl)-4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-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 4660725) has the molecular formula C24H27N5O3S2 and a molecular weight of 497.65 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-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 NameN-(furan-2-ylmethyl)-4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-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 CID4660725
Molecular FormulaC24H27N5O3S2
Molecular Weight497.65 g/mol
Exact Mass497.16
IUPAC NameN-(furan-2-ylmethyl)-4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-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/C24H27N5O3S2/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/h4-5,8H,6-7,9-13H2,1-3H3,(H,25,26,27)
InChIKeyHVWFPJNARMXMAE-UHFFFAOYSA-N
XLogP4.85
TPSA85.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.65
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-(furan-2-ylmethyl)-4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-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 N-(furan-2-ylmethyl)-4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-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 N-(furan-2-ylmethyl)-4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-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 4660725) is N-(furan-2-ylmethyl)-4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-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 N-(furan-2-ylmethyl)-4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-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 N-(furan-2-ylmethyl)-4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-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 N-(furan-2-ylmethyl)-4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-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 HVWFPJNARMXMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3S2/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/h4-5,8H,6-7,9-13H2,1-3H3,(H,25,26,27).
What are the key properties of N-(furan-2-ylmethyl)-4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-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?
N-(furan-2-ylmethyl)-4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-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 497.65 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-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 4660725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).