2-N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]cyclohexane-1,2-dicarboxamide

C18H19F3N4O4S — CID 123790323

IUPAC2-N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]cyclohexane-1,2-dicarboxamide
SMILESNC(=O)C1CCCCC1C(=O)Nc1sc2c(c1-c1nc(C(F)(F)F)no1)CCOC2
InChIInChI=1S/C18H19F3N4O4S/c19-18(20,21)17-24-15(29-25-17)12-10-5-6-28-7-11(10)30-16(12)23-14(27)9-4-2-1-3-8(9)13(22)26/h8-9H,1-7H2,(H2,22,26)(H,23,27)
InChIKeyDDDGGQPMGPXCJJ-UHFFFAOYSA-N
MW444.44 g/mol
LogP3.12
Rot. Bonds4

About 2-N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]cyclohexane-1,2-dicarboxamide

2-N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]cyclohexane-1,2-dicarboxamide (PubChem CID 123790323) has the molecular formula C18H19F3N4O4S and a molecular weight of 444.44 g/mol. Its IUPAC name is 2-N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]cyclohexane-1,2-dicarboxamide.

Molecular Properties

Compound Name2-N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]cyclohexane-1,2-dicarboxamide
PubChem CID123790323
Molecular FormulaC18H19F3N4O4S
Molecular Weight444.44 g/mol
Exact Mass444.11
IUPAC Name2-N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]cyclohexane-1,2-dicarboxamide
SMILESNC(=O)C1CCCCC1C(=O)Nc1sc2c(c1-c1nc(C(F)(F)F)no1)CCOC2
InChIInChI=1S/C18H19F3N4O4S/c19-18(20,21)17-24-15(29-25-17)12-10-5-6-28-7-11(10)30-16(12)23-14(27)9-4-2-1-3-8(9)13(22)26/h8-9H,1-7H2,(H2,22,26)(H,23,27)
InChIKeyDDDGGQPMGPXCJJ-UHFFFAOYSA-N
XLogP3.12
TPSA120.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]cyclohexane-1,2-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]cyclohexane-1,2-dicarboxamide?
The IUPAC name of 2-N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]cyclohexane-1,2-dicarboxamide (CID 123790323) is 2-N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]cyclohexane-1,2-dicarboxamide.
What is the SMILES notation for 2-N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]cyclohexane-1,2-dicarboxamide?
The canonical SMILES for 2-N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]cyclohexane-1,2-dicarboxamide is NC(=O)C1CCCCC1C(=O)Nc1sc2c(c1-c1nc(C(F)(F)F)no1)CCOC2.
What is the InChIKey of 2-N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]cyclohexane-1,2-dicarboxamide?
The InChIKey is DDDGGQPMGPXCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O4S/c19-18(20,21)17-24-15(29-25-17)12-10-5-6-28-7-11(10)30-16(12)23-14(27)9-4-2-1-3-8(9)13(22)26/h8-9H,1-7H2,(H2,22,26)(H,23,27).
What are the key properties of 2-N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]cyclohexane-1,2-dicarboxamide?
2-N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]cyclohexane-1,2-dicarboxamide has a molecular weight of 444.44 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]cyclohexane-1,2-dicarboxamide is sourced from PubChem (CID 123790323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).