potassium 6-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl-deuteriocarbamoyl]-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-5-oxo-[1,3]thiazolo[5,4-b]pyridin-7-olate

C18H25KN4O3S — CID 50992258

IUPACpotassium 6-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl-deuteriocarbamoyl]-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-5-oxo-[1,3]thiazolo[5,4-b]pyridin-7-olate
SMILES[2H]N(CCCN1C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H])C(=O)c1c([O-])c2ncsc2n(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c1=O.[K+]
InChIInChI=1S/C18H26N4O3S.K/c1-12(2)22-17(25)13(15(23)14-18(22)26-11-20-14)16(24)19-7-6-10-21-8-4-3-5-9-21;/h11-12,23H,3-10H2,1-2H3,(H,19,24);/q;+1/p-1/i1D3,2D3,3D2,4D2,5D2,8D2,9D2,12D;/hD
InChIKeyVWJUVLDQRXIEMC-UIJUFTQZSA-M
MW434.70 g/mol
LogP-1.28
Rot. Bonds8

About potassium 6-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl-deuteriocarbamoyl]-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-5-oxo-[1,3]thiazolo[5,4-b]pyridin-7-olate

potassium 6-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl-deuteriocarbamoyl]-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-5-oxo-[1,3]thiazolo[5,4-b]pyridin-7-olate (PubChem CID 50992258) has the molecular formula C18H25KN4O3S and a molecular weight of 434.70 g/mol. Its IUPAC name is potassium 6-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl-deuteriocarbamoyl]-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-5-oxo-[1,3]thiazolo[5,4-b]pyridin-7-olate.

Molecular Properties

Compound Namepotassium 6-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl-deuteriocarbamoyl]-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-5-oxo-[1,3]thiazolo[5,4-b]pyridin-7-olate
PubChem CID50992258
Molecular FormulaC18H25KN4O3S
Molecular Weight434.70 g/mol
Exact Mass434.24
IUPAC Namepotassium 6-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl-deuteriocarbamoyl]-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-5-oxo-[1,3]thiazolo[5,4-b]pyridin-7-olate
SMILES[2H]N(CCCN1C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H])C(=O)c1c([O-])c2ncsc2n(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c1=O.[K+]
InChIInChI=1S/C18H26N4O3S.K/c1-12(2)22-17(25)13(15(23)14-18(22)26-11-20-14)16(24)19-7-6-10-21-8-4-3-5-9-21;/h11-12,23H,3-10H2,1-2H3,(H,19,24);/q;+1/p-1/i1D3,2D3,3D2,4D2,5D2,8D2,9D2,12D;/hD
InChIKeyVWJUVLDQRXIEMC-UIJUFTQZSA-M
XLogP-1.28
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.70
LogP ≤ 5-1.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze potassium 6-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl-deuteriocarbamoyl]-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-5-oxo-[1,3]thiazolo[5,4-b]pyridin-7-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of potassium 6-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl-deuteriocarbamoyl]-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-5-oxo-[1,3]thiazolo[5,4-b]pyridin-7-olate?
The IUPAC name of potassium 6-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl-deuteriocarbamoyl]-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-5-oxo-[1,3]thiazolo[5,4-b]pyridin-7-olate (CID 50992258) is potassium 6-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl-deuteriocarbamoyl]-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-5-oxo-[1,3]thiazolo[5,4-b]pyridin-7-olate.
What is the SMILES notation for potassium 6-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl-deuteriocarbamoyl]-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-5-oxo-[1,3]thiazolo[5,4-b]pyridin-7-olate?
The canonical SMILES for potassium 6-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl-deuteriocarbamoyl]-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-5-oxo-[1,3]thiazolo[5,4-b]pyridin-7-olate is [2H]N(CCCN1C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H])C(=O)c1c([O-])c2ncsc2n(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c1=O.[K+].
What is the InChIKey of potassium 6-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl-deuteriocarbamoyl]-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-5-oxo-[1,3]thiazolo[5,4-b]pyridin-7-olate?
The InChIKey is VWJUVLDQRXIEMC-UIJUFTQZSA-M. The full InChI is InChI=1S/C18H26N4O3S.K/c1-12(2)22-17(25)13(15(23)14-18(22)26-11-20-14)16(24)19-7-6-10-21-8-4-3-5-9-21;/h11-12,23H,3-10H2,1-2H3,(H,19,24);/q;+1/p-1/i1D3,2D3,3D2,4D2,5D2,8D2,9D2,12D;/hD.
What are the key properties of potassium 6-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl-deuteriocarbamoyl]-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-5-oxo-[1,3]thiazolo[5,4-b]pyridin-7-olate?
potassium 6-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl-deuteriocarbamoyl]-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-5-oxo-[1,3]thiazolo[5,4-b]pyridin-7-olate has a molecular weight of 434.70 g/mol, XLogP of -1.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 6-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl-deuteriocarbamoyl]-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-5-oxo-[1,3]thiazolo[5,4-b]pyridin-7-olate is sourced from PubChem (CID 50992258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).