N-(furan-2-ylmethyl)-7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine

C20H20N4OS — CID 2025919

IUPACN-(furan-2-ylmethyl)-7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
SMILESCC(C)c1nc2sc3c(NCc4ccco4)ncnc3c2c2c1CCC2
InChIInChI=1S/C20H20N4OS/c1-11(2)16-14-7-3-6-13(14)15-17-18(26-20(15)24-16)19(23-10-22-17)21-9-12-5-4-8-25-12/h4-5,8,10-11H,3,6-7,9H2,1-2H3,(H,21,22,23)
InChIKeyPMGCGKGFSQJOMG-UHFFFAOYSA-N
MW364.47 g/mol
LogP5.06
Rot. Bonds4

About N-(furan-2-ylmethyl)-7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine

N-(furan-2-ylmethyl)-7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine (PubChem CID 2025919) has the molecular formula C20H20N4OS and a molecular weight of 364.47 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
PubChem CID2025919
Molecular FormulaC20H20N4OS
Molecular Weight364.47 g/mol
Exact Mass364.14
IUPAC NameN-(furan-2-ylmethyl)-7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
SMILESCC(C)c1nc2sc3c(NCc4ccco4)ncnc3c2c2c1CCC2
InChIInChI=1S/C20H20N4OS/c1-11(2)16-14-7-3-6-13(14)15-17-18(26-20(15)24-16)19(23-10-22-17)21-9-12-5-4-8-25-12/h4-5,8,10-11H,3,6-7,9H2,1-2H3,(H,21,22,23)
InChIKeyPMGCGKGFSQJOMG-UHFFFAOYSA-N
XLogP5.06
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.47
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(furan-2-ylmethyl)-7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine?
The IUPAC name of N-(furan-2-ylmethyl)-7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine (CID 2025919) is N-(furan-2-ylmethyl)-7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine.
What is the SMILES notation for N-(furan-2-ylmethyl)-7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine?
The canonical SMILES for N-(furan-2-ylmethyl)-7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine is CC(C)c1nc2sc3c(NCc4ccco4)ncnc3c2c2c1CCC2.
What is the InChIKey of N-(furan-2-ylmethyl)-7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine?
The InChIKey is PMGCGKGFSQJOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS/c1-11(2)16-14-7-3-6-13(14)15-17-18(26-20(15)24-16)19(23-10-22-17)21-9-12-5-4-8-25-12/h4-5,8,10-11H,3,6-7,9H2,1-2H3,(H,21,22,23).
What are the key properties of N-(furan-2-ylmethyl)-7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine?
N-(furan-2-ylmethyl)-7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine has a molecular weight of 364.47 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine is sourced from PubChem (CID 2025919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).