N-(furan-2-ylmethyl)-7-propyl-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 2005500

IUPACN-(furan-2-ylmethyl)-7-propyl-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
SMILESCCCc1nc2sc3c(NCc4ccco4)ncnc3c2c2c1CCC2
InChIInChI=1S/C20H20N4OS/c1-2-5-15-13-7-3-8-14(13)16-17-18(26-20(16)24-15)19(23-11-22-17)21-10-12-6-4-9-25-12/h4,6,9,11H,2-3,5,7-8,10H2,1H3,(H,21,22,23)
InChIKeyNMZXYQSKTNEBTC-UHFFFAOYSA-N
MW364.47 g/mol
LogP4.89
Rot. Bonds5

About N-(furan-2-ylmethyl)-7-propyl-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-propyl-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 2005500) has the molecular formula C20H20N4OS and a molecular weight of 364.47 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-7-propyl-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-propyl-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 CID2005500
Molecular FormulaC20H20N4OS
Molecular Weight364.47 g/mol
Exact Mass364.14
IUPAC NameN-(furan-2-ylmethyl)-7-propyl-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
SMILESCCCc1nc2sc3c(NCc4ccco4)ncnc3c2c2c1CCC2
InChIInChI=1S/C20H20N4OS/c1-2-5-15-13-7-3-8-14(13)16-17-18(26-20(16)24-15)19(23-11-22-17)21-10-12-6-4-9-25-12/h4,6,9,11H,2-3,5,7-8,10H2,1H3,(H,21,22,23)
InChIKeyNMZXYQSKTNEBTC-UHFFFAOYSA-N
XLogP4.89
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(furan-2-ylmethyl)-7-propyl-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-propyl-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-propyl-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 2005500) is N-(furan-2-ylmethyl)-7-propyl-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-propyl-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-propyl-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 CCCc1nc2sc3c(NCc4ccco4)ncnc3c2c2c1CCC2.
What is the InChIKey of N-(furan-2-ylmethyl)-7-propyl-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 NMZXYQSKTNEBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS/c1-2-5-15-13-7-3-8-14(13)16-17-18(26-20(16)24-15)19(23-11-22-17)21-10-12-6-4-9-25-12/h4,6,9,11H,2-3,5,7-8,10H2,1H3,(H,21,22,23).
What are the key properties of N-(furan-2-ylmethyl)-7-propyl-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-propyl-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 4.89, 5 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-propyl-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 2005500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).