(12-amino-7-pyrazin-2-yl-10-thia-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-11-yl)-piperidin-1-ylmethanone

C18H17N7OS — CID 176849229

IUPAC(12-amino-7-pyrazin-2-yl-10-thia-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-11-yl)-piperidin-1-ylmethanone
SMILESNc1c(C(=O)N2CCCCC2)sc2nc(-c3cnccn3)n3ccnc3c12
InChIInChI=1S/C18H17N7OS/c19-13-12-16-22-6-9-25(16)15(11-10-20-4-5-21-11)23-17(12)27-14(13)18(26)24-7-2-1-3-8-24/h4-6,9-10H,1-3,7-8,19H2
InChIKeyZZAQACUROPAWDC-UHFFFAOYSA-N
MW379.45 g/mol
LogP2.61
Rot. Bonds2

About (12-amino-7-pyrazin-2-yl-10-thia-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-11-yl)-piperidin-1-ylmethanone

(12-amino-7-pyrazin-2-yl-10-thia-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-11-yl)-piperidin-1-ylmethanone (PubChem CID 176849229) has the molecular formula C18H17N7OS and a molecular weight of 379.45 g/mol. Its IUPAC name is (12-amino-7-pyrazin-2-yl-10-thia-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-11-yl)-piperidin-1-ylmethanone.

Molecular Properties

Compound Name(12-amino-7-pyrazin-2-yl-10-thia-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-11-yl)-piperidin-1-ylmethanone
PubChem CID176849229
Molecular FormulaC18H17N7OS
Molecular Weight379.45 g/mol
Exact Mass379.12
IUPAC Name(12-amino-7-pyrazin-2-yl-10-thia-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-11-yl)-piperidin-1-ylmethanone
SMILESNc1c(C(=O)N2CCCCC2)sc2nc(-c3cnccn3)n3ccnc3c12
InChIInChI=1S/C18H17N7OS/c19-13-12-16-22-6-9-25(16)15(11-10-20-4-5-21-11)23-17(12)27-14(13)18(26)24-7-2-1-3-8-24/h4-6,9-10H,1-3,7-8,19H2
InChIKeyZZAQACUROPAWDC-UHFFFAOYSA-N
XLogP2.61
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (12-amino-7-pyrazin-2-yl-10-thia-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-11-yl)-piperidin-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12-amino-7-pyrazin-2-yl-10-thia-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-11-yl)-piperidin-1-ylmethanone?
The IUPAC name of (12-amino-7-pyrazin-2-yl-10-thia-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-11-yl)-piperidin-1-ylmethanone (CID 176849229) is (12-amino-7-pyrazin-2-yl-10-thia-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-11-yl)-piperidin-1-ylmethanone.
What is the SMILES notation for (12-amino-7-pyrazin-2-yl-10-thia-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-11-yl)-piperidin-1-ylmethanone?
The canonical SMILES for (12-amino-7-pyrazin-2-yl-10-thia-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-11-yl)-piperidin-1-ylmethanone is Nc1c(C(=O)N2CCCCC2)sc2nc(-c3cnccn3)n3ccnc3c12.
What is the InChIKey of (12-amino-7-pyrazin-2-yl-10-thia-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-11-yl)-piperidin-1-ylmethanone?
The InChIKey is ZZAQACUROPAWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7OS/c19-13-12-16-22-6-9-25(16)15(11-10-20-4-5-21-11)23-17(12)27-14(13)18(26)24-7-2-1-3-8-24/h4-6,9-10H,1-3,7-8,19H2.
What are the key properties of (12-amino-7-pyrazin-2-yl-10-thia-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-11-yl)-piperidin-1-ylmethanone?
(12-amino-7-pyrazin-2-yl-10-thia-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-11-yl)-piperidin-1-ylmethanone has a molecular weight of 379.45 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (12-amino-7-pyrazin-2-yl-10-thia-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-11-yl)-piperidin-1-ylmethanone is sourced from PubChem (CID 176849229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).