13-oxa-2,5,10,16-tetrathia-7,8,18,19,20,21-hexazatricyclo[15.2.1.16,9]henicosa-1(19),6,8,17-tetraene-20,21-diamine

C10H16N8OS4 — CID 10596703

IUPAC13-oxa-2,5,10,16-tetrathia-7,8,18,19,20,21-hexazatricyclo[15.2.1.16,9]henicosa-1(19),6,8,17-tetraene-20,21-diamine
SMILESNn1c2nnc1SCCSc1nnc(n1N)SCCOCCS2
InChIInChI=1S/C10H16N8OS4/c11-17-7-13-15-9(17)22-5-6-23-10-16-14-8(18(10)12)21-4-2-19-1-3-20-7/h1-6,11-12H2
InChIKeyUQLPYPDPMXNWLS-UHFFFAOYSA-N
MW392.56 g/mol
LogP0.40
Rot. Bonds

About 13-oxa-2,5,10,16-tetrathia-7,8,18,19,20,21-hexazatricyclo[15.2.1.16,9]henicosa-1(19),6,8,17-tetraene-20,21-diamine

13-oxa-2,5,10,16-tetrathia-7,8,18,19,20,21-hexazatricyclo[15.2.1.16,9]henicosa-1(19),6,8,17-tetraene-20,21-diamine (PubChem CID 10596703) has the molecular formula C10H16N8OS4 and a molecular weight of 392.56 g/mol. Its IUPAC name is 13-oxa-2,5,10,16-tetrathia-7,8,18,19,20,21-hexazatricyclo[15.2.1.16,9]henicosa-1(19),6,8,17-tetraene-20,21-diamine.

Molecular Properties

Compound Name13-oxa-2,5,10,16-tetrathia-7,8,18,19,20,21-hexazatricyclo[15.2.1.16,9]henicosa-1(19),6,8,17-tetraene-20,21-diamine
PubChem CID10596703
Molecular FormulaC10H16N8OS4
Molecular Weight392.56 g/mol
Exact Mass392.03
IUPAC Name13-oxa-2,5,10,16-tetrathia-7,8,18,19,20,21-hexazatricyclo[15.2.1.16,9]henicosa-1(19),6,8,17-tetraene-20,21-diamine
SMILESNn1c2nnc1SCCSc1nnc(n1N)SCCOCCS2
InChIInChI=1S/C10H16N8OS4/c11-17-7-13-15-9(17)22-5-6-23-10-16-14-8(18(10)12)21-4-2-19-1-3-20-7/h1-6,11-12H2
InChIKeyUQLPYPDPMXNWLS-UHFFFAOYSA-N
XLogP0.40
TPSA122.69 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.56
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 13-oxa-2,5,10,16-tetrathia-7,8,18,19,20,21-hexazatricyclo[15.2.1.16,9]henicosa-1(19),6,8,17-tetraene-20,21-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-oxa-2,5,10,16-tetrathia-7,8,18,19,20,21-hexazatricyclo[15.2.1.16,9]henicosa-1(19),6,8,17-tetraene-20,21-diamine?
The IUPAC name of 13-oxa-2,5,10,16-tetrathia-7,8,18,19,20,21-hexazatricyclo[15.2.1.16,9]henicosa-1(19),6,8,17-tetraene-20,21-diamine (CID 10596703) is 13-oxa-2,5,10,16-tetrathia-7,8,18,19,20,21-hexazatricyclo[15.2.1.16,9]henicosa-1(19),6,8,17-tetraene-20,21-diamine.
What is the SMILES notation for 13-oxa-2,5,10,16-tetrathia-7,8,18,19,20,21-hexazatricyclo[15.2.1.16,9]henicosa-1(19),6,8,17-tetraene-20,21-diamine?
The canonical SMILES for 13-oxa-2,5,10,16-tetrathia-7,8,18,19,20,21-hexazatricyclo[15.2.1.16,9]henicosa-1(19),6,8,17-tetraene-20,21-diamine is Nn1c2nnc1SCCSc1nnc(n1N)SCCOCCS2.
What is the InChIKey of 13-oxa-2,5,10,16-tetrathia-7,8,18,19,20,21-hexazatricyclo[15.2.1.16,9]henicosa-1(19),6,8,17-tetraene-20,21-diamine?
The InChIKey is UQLPYPDPMXNWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N8OS4/c11-17-7-13-15-9(17)22-5-6-23-10-16-14-8(18(10)12)21-4-2-19-1-3-20-7/h1-6,11-12H2.
What are the key properties of 13-oxa-2,5,10,16-tetrathia-7,8,18,19,20,21-hexazatricyclo[15.2.1.16,9]henicosa-1(19),6,8,17-tetraene-20,21-diamine?
13-oxa-2,5,10,16-tetrathia-7,8,18,19,20,21-hexazatricyclo[15.2.1.16,9]henicosa-1(19),6,8,17-tetraene-20,21-diamine has a molecular weight of 392.56 g/mol, XLogP of 0.40, 0 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 13-oxa-2,5,10,16-tetrathia-7,8,18,19,20,21-hexazatricyclo[15.2.1.16,9]henicosa-1(19),6,8,17-tetraene-20,21-diamine is sourced from PubChem (CID 10596703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).