N-(furan-2-ylmethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine

C16H15N5OS — CID 665047

IUPACN-(furan-2-ylmethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine
SMILESc1coc(CNc2nc3sc4c(c3c3ncnn23)CCCC4)c1
InChIInChI=1S/C16H15N5OS/c1-2-6-12-11(5-1)13-14-18-9-19-21(14)16(20-15(13)23-12)17-8-10-4-3-7-22-10/h3-4,7,9H,1-2,5-6,8H2,(H,17,20)
InChIKeyBHZQDIWPVGIXOR-UHFFFAOYSA-N
MW325.40 g/mol
LogP3.42
Rot. Bonds3

About N-(furan-2-ylmethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine

N-(furan-2-ylmethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine (PubChem CID 665047) has the molecular formula C16H15N5OS and a molecular weight of 325.40 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine
PubChem CID665047
Molecular FormulaC16H15N5OS
Molecular Weight325.40 g/mol
Exact Mass325.10
IUPAC NameN-(furan-2-ylmethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine
SMILESc1coc(CNc2nc3sc4c(c3c3ncnn23)CCCC4)c1
InChIInChI=1S/C16H15N5OS/c1-2-6-12-11(5-1)13-14-18-9-19-21(14)16(20-15(13)23-12)17-8-10-4-3-7-22-10/h3-4,7,9H,1-2,5-6,8H2,(H,17,20)
InChIKeyBHZQDIWPVGIXOR-UHFFFAOYSA-N
XLogP3.42
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(furan-2-ylmethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine?
The IUPAC name of N-(furan-2-ylmethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine (CID 665047) is N-(furan-2-ylmethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine.
What is the SMILES notation for N-(furan-2-ylmethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine?
The canonical SMILES for N-(furan-2-ylmethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine is c1coc(CNc2nc3sc4c(c3c3ncnn23)CCCC4)c1.
What is the InChIKey of N-(furan-2-ylmethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine?
The InChIKey is BHZQDIWPVGIXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5OS/c1-2-6-12-11(5-1)13-14-18-9-19-21(14)16(20-15(13)23-12)17-8-10-4-3-7-22-10/h3-4,7,9H,1-2,5-6,8H2,(H,17,20).
What are the key properties of N-(furan-2-ylmethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine?
N-(furan-2-ylmethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine has a molecular weight of 325.40 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine is sourced from PubChem (CID 665047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).