11-[6-(thiophen-2-ylmethylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C20H19N7O2S — CID 74455043

IUPAC11-[6-(thiophen-2-ylmethylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1CC1CC2CN(c2nc3nonc3nc2NCc2cccs2)C1
InChIInChI=1S/C20H19N7O2S/c28-16-5-1-4-15-13-7-12(10-27(15)16)9-26(11-13)20-19(21-8-14-3-2-6-30-14)22-17-18(23-20)25-29-24-17/h1-6,12-13H,7-11H2,(H,21,22,24)
InChIKeyKFDHRPYGGZQVHS-UHFFFAOYSA-N
MW421.49 g/mol
LogP2.47
Rot. Bonds4

About 11-[6-(thiophen-2-ylmethylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-[6-(thiophen-2-ylmethylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 74455043) has the molecular formula C20H19N7O2S and a molecular weight of 421.49 g/mol. Its IUPAC name is 11-[6-(thiophen-2-ylmethylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name11-[6-(thiophen-2-ylmethylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID74455043
Molecular FormulaC20H19N7O2S
Molecular Weight421.49 g/mol
Exact Mass421.13
IUPAC Name11-[6-(thiophen-2-ylmethylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1CC1CC2CN(c2nc3nonc3nc2NCc2cccs2)C1
InChIInChI=1S/C20H19N7O2S/c28-16-5-1-4-15-13-7-12(10-27(15)16)9-26(11-13)20-19(21-8-14-3-2-6-30-14)22-17-18(23-20)25-29-24-17/h1-6,12-13H,7-11H2,(H,21,22,24)
InChIKeyKFDHRPYGGZQVHS-UHFFFAOYSA-N
XLogP2.47
TPSA101.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 11-[6-(thiophen-2-ylmethylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine
CID 45206907
6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 5304884
5-(4-cyclopentyl-1,4-diazepan-1-yl)-N-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine
CID 42508633
(1S)-1-[1-[6-(thiophen-2-ylmethylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl]propan-1-ol
CID 42189859
1-[1-[6-(thiophen-2-ylmethylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl]propan-1-ol
CID 45173518
(1S,9S)-11-[4-chloro-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7273110
(1S,9R)-11-[4-chloro-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 1074704
11-(4,6-dithiomorpholin-4-yl-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 5302799
(1S,9R)-11-(4,6-dithiomorpholin-4-yl-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 26370611
(1S,9R)-11-(3-methoxypyrazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 131905629
(1S,9S)-11-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98197711
(1S,9S)-11-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 50953502

Frequently Asked Questions

What is the IUPAC name of 11-[6-(thiophen-2-ylmethylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 11-[6-(thiophen-2-ylmethylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 74455043) is 11-[6-(thiophen-2-ylmethylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 11-[6-(thiophen-2-ylmethylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 11-[6-(thiophen-2-ylmethylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1cccc2n1CC1CC2CN(c2nc3nonc3nc2NCc2cccs2)C1.
What is the InChIKey of 11-[6-(thiophen-2-ylmethylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is KFDHRPYGGZQVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O2S/c28-16-5-1-4-15-13-7-12(10-27(15)16)9-26(11-13)20-19(21-8-14-3-2-6-30-14)22-17-18(23-20)25-29-24-17/h1-6,12-13H,7-11H2,(H,21,22,24).
What are the key properties of 11-[6-(thiophen-2-ylmethylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
11-[6-(thiophen-2-ylmethylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 421.49 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[6-(thiophen-2-ylmethylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 74455043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).