1-[1-[6-(thiophen-2-ylmethylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl]propan-1-ol

C17H22N6O2S — CID 45173518

IUPAC1-[1-[6-(thiophen-2-ylmethylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl]propan-1-ol
SMILESCCC(O)C1CCN(c2nc3nonc3nc2NCc2cccs2)CC1
InChIInChI=1S/C17H22N6O2S/c1-2-13(24)11-5-7-23(8-6-11)17-16(18-10-12-4-3-9-26-12)19-14-15(20-17)22-25-21-14/h3-4,9,11,13,24H,2,5-8,10H2,1H3,(H,18,19,21)
InChIKeyCTJJGEJPVROMIR-UHFFFAOYSA-N
MW374.47 g/mol
LogP2.67
Rot. Bonds6

About 1-[1-[6-(thiophen-2-ylmethylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl]propan-1-ol

1-[1-[6-(thiophen-2-ylmethylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl]propan-1-ol (PubChem CID 45173518) has the molecular formula C17H22N6O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is 1-[1-[6-(thiophen-2-ylmethylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl]propan-1-ol.

Molecular Properties

Compound Name1-[1-[6-(thiophen-2-ylmethylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl]propan-1-ol
PubChem CID45173518
Molecular FormulaC17H22N6O2S
Molecular Weight374.47 g/mol
Exact Mass374.15
IUPAC Name1-[1-[6-(thiophen-2-ylmethylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl]propan-1-ol
SMILESCCC(O)C1CCN(c2nc3nonc3nc2NCc2cccs2)CC1
InChIInChI=1S/C17H22N6O2S/c1-2-13(24)11-5-7-23(8-6-11)17-16(18-10-12-4-3-9-26-12)19-14-15(20-17)22-25-21-14/h3-4,9,11,13,24H,2,5-8,10H2,1H3,(H,18,19,21)
InChIKeyCTJJGEJPVROMIR-UHFFFAOYSA-N
XLogP2.67
TPSA100.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-(thiophen-2-ylmethylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl]propan-1-ol?
The IUPAC name of 1-[1-[6-(thiophen-2-ylmethylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl]propan-1-ol (CID 45173518) is 1-[1-[6-(thiophen-2-ylmethylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl]propan-1-ol.
What is the SMILES notation for 1-[1-[6-(thiophen-2-ylmethylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl]propan-1-ol?
The canonical SMILES for 1-[1-[6-(thiophen-2-ylmethylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl]propan-1-ol is CCC(O)C1CCN(c2nc3nonc3nc2NCc2cccs2)CC1.
What is the InChIKey of 1-[1-[6-(thiophen-2-ylmethylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl]propan-1-ol?
The InChIKey is CTJJGEJPVROMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2S/c1-2-13(24)11-5-7-23(8-6-11)17-16(18-10-12-4-3-9-26-12)19-14-15(20-17)22-25-21-14/h3-4,9,11,13,24H,2,5-8,10H2,1H3,(H,18,19,21).
What are the key properties of 1-[1-[6-(thiophen-2-ylmethylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl]propan-1-ol?
1-[1-[6-(thiophen-2-ylmethylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl]propan-1-ol has a molecular weight of 374.47 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[6-(thiophen-2-ylmethylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl]propan-1-ol is sourced from PubChem (CID 45173518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).