N-(furan-2-ylmethyl)-13-methyl-16-thia-2,3,4,5,7,13-hexazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaen-8-amine

C15H15N7OS — CID 666073

IUPACN-(furan-2-ylmethyl)-13-methyl-16-thia-2,3,4,5,7,13-hexazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaen-8-amine
SMILESCN1CCc2c(sc3c2c(NCc2ccco2)nc2nnnn23)C1
InChIInChI=1S/C15H15N7OS/c1-21-5-4-10-11(8-21)24-14-12(10)13(16-7-9-3-2-6-23-9)17-15-18-19-20-22(14)15/h2-3,6H,4-5,7-8H2,1H3,(H,16,17,18,20)
InChIKeyPTGSXOOXZPPXTP-UHFFFAOYSA-N
MW341.40 g/mol
LogP1.93
Rot. Bonds3

About N-(furan-2-ylmethyl)-13-methyl-16-thia-2,3,4,5,7,13-hexazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaen-8-amine

N-(furan-2-ylmethyl)-13-methyl-16-thia-2,3,4,5,7,13-hexazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaen-8-amine (PubChem CID 666073) has the molecular formula C15H15N7OS and a molecular weight of 341.40 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-13-methyl-16-thia-2,3,4,5,7,13-hexazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaen-8-amine.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-13-methyl-16-thia-2,3,4,5,7,13-hexazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaen-8-amine
PubChem CID666073
Molecular FormulaC15H15N7OS
Molecular Weight341.40 g/mol
Exact Mass341.11
IUPAC NameN-(furan-2-ylmethyl)-13-methyl-16-thia-2,3,4,5,7,13-hexazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaen-8-amine
SMILESCN1CCc2c(sc3c2c(NCc2ccco2)nc2nnnn23)C1
InChIInChI=1S/C15H15N7OS/c1-21-5-4-10-11(8-21)24-14-12(10)13(16-7-9-3-2-6-23-9)17-15-18-19-20-22(14)15/h2-3,6H,4-5,7-8H2,1H3,(H,16,17,18,20)
InChIKeyPTGSXOOXZPPXTP-UHFFFAOYSA-N
XLogP1.93
TPSA84.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(furan-2-ylmethyl)-13-methyl-16-thia-2,3,4,5,7,13-hexazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaen-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-13-methyl-16-thia-2,3,4,5,7,13-hexazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaen-8-amine?
The IUPAC name of N-(furan-2-ylmethyl)-13-methyl-16-thia-2,3,4,5,7,13-hexazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaen-8-amine (CID 666073) is N-(furan-2-ylmethyl)-13-methyl-16-thia-2,3,4,5,7,13-hexazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaen-8-amine.
What is the SMILES notation for N-(furan-2-ylmethyl)-13-methyl-16-thia-2,3,4,5,7,13-hexazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaen-8-amine?
The canonical SMILES for N-(furan-2-ylmethyl)-13-methyl-16-thia-2,3,4,5,7,13-hexazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaen-8-amine is CN1CCc2c(sc3c2c(NCc2ccco2)nc2nnnn23)C1.
What is the InChIKey of N-(furan-2-ylmethyl)-13-methyl-16-thia-2,3,4,5,7,13-hexazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaen-8-amine?
The InChIKey is PTGSXOOXZPPXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N7OS/c1-21-5-4-10-11(8-21)24-14-12(10)13(16-7-9-3-2-6-23-9)17-15-18-19-20-22(14)15/h2-3,6H,4-5,7-8H2,1H3,(H,16,17,18,20).
What are the key properties of N-(furan-2-ylmethyl)-13-methyl-16-thia-2,3,4,5,7,13-hexazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaen-8-amine?
N-(furan-2-ylmethyl)-13-methyl-16-thia-2,3,4,5,7,13-hexazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaen-8-amine has a molecular weight of 341.40 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-13-methyl-16-thia-2,3,4,5,7,13-hexazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaen-8-amine is sourced from PubChem (CID 666073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).