N-[3-(2-bicyclo[2.2.1]heptanyl)-5-[6-(methylamino)-3-pyridinyl]-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide

C24H28N6OS — CID 88942091

IUPACN-[3-(2-bicyclo[2.2.1]heptanyl)-5-[6-(methylamino)-3-pyridinyl]-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide
SMILESCNc1ccc(-c2nn(C3CC4CCC3C4)c3c2CCCc2nc(NC(C)=O)sc2-3)cn1
InChIInChI=1S/C24H28N6OS/c1-13(31)27-24-28-18-5-3-4-17-21(16-8-9-20(25-2)26-12-16)29-30(22(17)23(18)32-24)19-11-14-6-7-15(19)10-14/h8-9,12,14-15,19H,3-7,10-11H2,1-2H3,(H,25,26)(H,27,28,31)
InChIKeyZWLTULDIPJFQGJ-UHFFFAOYSA-N
MW448.60 g/mol
LogP4.92
Rot. Bonds4

About N-[3-(2-bicyclo[2.2.1]heptanyl)-5-[6-(methylamino)-3-pyridinyl]-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide

N-[3-(2-bicyclo[2.2.1]heptanyl)-5-[6-(methylamino)-3-pyridinyl]-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide (PubChem CID 88942091) has the molecular formula C24H28N6OS and a molecular weight of 448.60 g/mol. Its IUPAC name is N-[3-(2-bicyclo[2.2.1]heptanyl)-5-[6-(methylamino)-3-pyridinyl]-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide.

Molecular Properties

Compound NameN-[3-(2-bicyclo[2.2.1]heptanyl)-5-[6-(methylamino)-3-pyridinyl]-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide
PubChem CID88942091
Molecular FormulaC24H28N6OS
Molecular Weight448.60 g/mol
Exact Mass448.20
IUPAC NameN-[3-(2-bicyclo[2.2.1]heptanyl)-5-[6-(methylamino)-3-pyridinyl]-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide
SMILESCNc1ccc(-c2nn(C3CC4CCC3C4)c3c2CCCc2nc(NC(C)=O)sc2-3)cn1
InChIInChI=1S/C24H28N6OS/c1-13(31)27-24-28-18-5-3-4-17-21(16-8-9-20(25-2)26-12-16)29-30(22(17)23(18)32-24)19-11-14-6-7-15(19)10-14/h8-9,12,14-15,19H,3-7,10-11H2,1-2H3,(H,25,26)(H,27,28,31)
InChIKeyZWLTULDIPJFQGJ-UHFFFAOYSA-N
XLogP4.92
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-(2-bicyclo[2.2.1]heptanyl)-5-[6-(methylamino)-3-pyridinyl]-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-bicyclo[2.2.1]heptanyl)-5-[6-(methylamino)-3-pyridinyl]-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide?
The IUPAC name of N-[3-(2-bicyclo[2.2.1]heptanyl)-5-[6-(methylamino)-3-pyridinyl]-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide (CID 88942091) is N-[3-(2-bicyclo[2.2.1]heptanyl)-5-[6-(methylamino)-3-pyridinyl]-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide.
What is the SMILES notation for N-[3-(2-bicyclo[2.2.1]heptanyl)-5-[6-(methylamino)-3-pyridinyl]-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide?
The canonical SMILES for N-[3-(2-bicyclo[2.2.1]heptanyl)-5-[6-(methylamino)-3-pyridinyl]-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide is CNc1ccc(-c2nn(C3CC4CCC3C4)c3c2CCCc2nc(NC(C)=O)sc2-3)cn1.
What is the InChIKey of N-[3-(2-bicyclo[2.2.1]heptanyl)-5-[6-(methylamino)-3-pyridinyl]-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide?
The InChIKey is ZWLTULDIPJFQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6OS/c1-13(31)27-24-28-18-5-3-4-17-21(16-8-9-20(25-2)26-12-16)29-30(22(17)23(18)32-24)19-11-14-6-7-15(19)10-14/h8-9,12,14-15,19H,3-7,10-11H2,1-2H3,(H,25,26)(H,27,28,31).
What are the key properties of N-[3-(2-bicyclo[2.2.1]heptanyl)-5-[6-(methylamino)-3-pyridinyl]-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide?
N-[3-(2-bicyclo[2.2.1]heptanyl)-5-[6-(methylamino)-3-pyridinyl]-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide has a molecular weight of 448.60 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-bicyclo[2.2.1]heptanyl)-5-[6-(methylamino)-3-pyridinyl]-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide is sourced from PubChem (CID 88942091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).