hypochlorous acid;7-piperazin-1-yl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrano[2,3-b]pyridin-2-one

C16H14ClF3N4O3S — CID 146191237

IUPAChypochlorous acid;7-piperazin-1-yl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrano[2,3-b]pyridin-2-one
SMILESO=c1oc2nc(N3CCNCC3)ccc2cc1-c1nc(C(F)(F)F)cs1.OCl
InChIInChI=1S/C16H13F3N4O2S.ClHO/c17-16(18,19)11-8-26-14(21-11)10-7-9-1-2-12(22-13(9)25-15(10)24)23-5-3-20-4-6-23;1-2/h1-2,7-8,20H,3-6H2;2H
InChIKeyGSIPZSUDMWRPNR-UHFFFAOYSA-N
MW434.83 g/mol
LogP2.87
Rot. Bonds2

About hypochlorous acid;7-piperazin-1-yl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrano[2,3-b]pyridin-2-one

hypochlorous acid;7-piperazin-1-yl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrano[2,3-b]pyridin-2-one (PubChem CID 146191237) has the molecular formula C16H14ClF3N4O3S and a molecular weight of 434.83 g/mol. Its IUPAC name is hypochlorous acid;7-piperazin-1-yl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrano[2,3-b]pyridin-2-one.

Molecular Properties

Compound Namehypochlorous acid;7-piperazin-1-yl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrano[2,3-b]pyridin-2-one
PubChem CID146191237
Molecular FormulaC16H14ClF3N4O3S
Molecular Weight434.83 g/mol
Exact Mass434.04
IUPAC Namehypochlorous acid;7-piperazin-1-yl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrano[2,3-b]pyridin-2-one
SMILESO=c1oc2nc(N3CCNCC3)ccc2cc1-c1nc(C(F)(F)F)cs1.OCl
InChIInChI=1S/C16H13F3N4O2S.ClHO/c17-16(18,19)11-8-26-14(21-11)10-7-9-1-2-12(22-13(9)25-15(10)24)23-5-3-20-4-6-23;1-2/h1-2,7-8,20H,3-6H2;2H
InChIKeyGSIPZSUDMWRPNR-UHFFFAOYSA-N
XLogP2.87
TPSA91.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.83
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of hypochlorous acid;7-piperazin-1-yl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrano[2,3-b]pyridin-2-one?
The IUPAC name of hypochlorous acid;7-piperazin-1-yl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrano[2,3-b]pyridin-2-one (CID 146191237) is hypochlorous acid;7-piperazin-1-yl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrano[2,3-b]pyridin-2-one.
What is the SMILES notation for hypochlorous acid;7-piperazin-1-yl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrano[2,3-b]pyridin-2-one?
The canonical SMILES for hypochlorous acid;7-piperazin-1-yl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrano[2,3-b]pyridin-2-one is O=c1oc2nc(N3CCNCC3)ccc2cc1-c1nc(C(F)(F)F)cs1.OCl.
What is the InChIKey of hypochlorous acid;7-piperazin-1-yl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrano[2,3-b]pyridin-2-one?
The InChIKey is GSIPZSUDMWRPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O2S.ClHO/c17-16(18,19)11-8-26-14(21-11)10-7-9-1-2-12(22-13(9)25-15(10)24)23-5-3-20-4-6-23;1-2/h1-2,7-8,20H,3-6H2;2H.
What are the key properties of hypochlorous acid;7-piperazin-1-yl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrano[2,3-b]pyridin-2-one?
hypochlorous acid;7-piperazin-1-yl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrano[2,3-b]pyridin-2-one has a molecular weight of 434.83 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hypochlorous acid;7-piperazin-1-yl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrano[2,3-b]pyridin-2-one is sourced from PubChem (CID 146191237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).