N-(furan-2-ylmethyl)-4,4-dimethyl-8-propan-2-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

C22H24N4O2S — CID 664720

IUPACN-(furan-2-ylmethyl)-4,4-dimethyl-8-propan-2-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
SMILESCC(C)c1nc2sc3c(NCc4ccco4)ncnc3c2c2c1COC(C)(C)C2
InChIInChI=1S/C22H24N4O2S/c1-12(2)17-15-10-28-22(3,4)8-14(15)16-18-19(29-21(16)26-17)20(25-11-24-18)23-9-13-6-5-7-27-13/h5-7,11-12H,8-10H2,1-4H3,(H,23,24,25)
InChIKeyRDZVDYHMGQHKIG-UHFFFAOYSA-N
MW408.53 g/mol
LogP5.42
Rot. Bonds4

About N-(furan-2-ylmethyl)-4,4-dimethyl-8-propan-2-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-8-propan-2-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 664720) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-4,4-dimethyl-8-propan-2-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-8-propan-2-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 CID664720
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC NameN-(furan-2-ylmethyl)-4,4-dimethyl-8-propan-2-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
SMILESCC(C)c1nc2sc3c(NCc4ccco4)ncnc3c2c2c1COC(C)(C)C2
InChIInChI=1S/C22H24N4O2S/c1-12(2)17-15-10-28-22(3,4)8-14(15)16-18-19(29-21(16)26-17)20(25-11-24-18)23-9-13-6-5-7-27-13/h5-7,11-12H,8-10H2,1-4H3,(H,23,24,25)
InChIKeyRDZVDYHMGQHKIG-UHFFFAOYSA-N
XLogP5.42
TPSA73.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.53
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(furan-2-ylmethyl)-4,4-dimethyl-8-propan-2-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-8-propan-2-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-8-propan-2-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 664720) is N-(furan-2-ylmethyl)-4,4-dimethyl-8-propan-2-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-8-propan-2-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-8-propan-2-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 CC(C)c1nc2sc3c(NCc4ccco4)ncnc3c2c2c1COC(C)(C)C2.
What is the InChIKey of N-(furan-2-ylmethyl)-4,4-dimethyl-8-propan-2-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 RDZVDYHMGQHKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-12(2)17-15-10-28-22(3,4)8-14(15)16-18-19(29-21(16)26-17)20(25-11-24-18)23-9-13-6-5-7-27-13/h5-7,11-12H,8-10H2,1-4H3,(H,23,24,25).
What are the key properties of N-(furan-2-ylmethyl)-4,4-dimethyl-8-propan-2-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-8-propan-2-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 408.53 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-4,4-dimethyl-8-propan-2-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 664720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).