N-[4-(3-cyanophenyl)-5-[2-(fluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide

C23H20FN5O2S — CID 162688084

IUPACN-[4-(3-cyanophenyl)-5-[2-(fluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide
SMILESCc1cc(-c2sc(NC(=O)N3CC4(COC4)C3)nc2-c2cccc(C#N)c2)cc(CF)n1
InChIInChI=1S/C23H20FN5O2S/c1-14-5-17(7-18(8-24)26-14)20-19(16-4-2-3-15(6-16)9-25)27-21(32-20)28-22(30)29-10-23(11-29)12-31-13-23/h2-7H,8,10-13H2,1H3,(H,27,28,30)
InChIKeyJZUHWMNOTKBRPO-UHFFFAOYSA-N
MW449.51 g/mol
LogP4.39
Rot. Bonds4

About N-[4-(3-cyanophenyl)-5-[2-(fluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide

N-[4-(3-cyanophenyl)-5-[2-(fluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide (PubChem CID 162688084) has the molecular formula C23H20FN5O2S and a molecular weight of 449.51 g/mol. Its IUPAC name is N-[4-(3-cyanophenyl)-5-[2-(fluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide.

Molecular Properties

Compound NameN-[4-(3-cyanophenyl)-5-[2-(fluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide
PubChem CID162688084
Molecular FormulaC23H20FN5O2S
Molecular Weight449.51 g/mol
Exact Mass449.13
IUPAC NameN-[4-(3-cyanophenyl)-5-[2-(fluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide
SMILESCc1cc(-c2sc(NC(=O)N3CC4(COC4)C3)nc2-c2cccc(C#N)c2)cc(CF)n1
InChIInChI=1S/C23H20FN5O2S/c1-14-5-17(7-18(8-24)26-14)20-19(16-4-2-3-15(6-16)9-25)27-21(32-20)28-22(30)29-10-23(11-29)12-31-13-23/h2-7H,8,10-13H2,1H3,(H,27,28,30)
InChIKeyJZUHWMNOTKBRPO-UHFFFAOYSA-N
XLogP4.39
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-(3-cyanophenyl)-5-[2-(fluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-cyanophenyl)-5-[2-(fluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide?
The IUPAC name of N-[4-(3-cyanophenyl)-5-[2-(fluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide (CID 162688084) is N-[4-(3-cyanophenyl)-5-[2-(fluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide.
What is the SMILES notation for N-[4-(3-cyanophenyl)-5-[2-(fluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide?
The canonical SMILES for N-[4-(3-cyanophenyl)-5-[2-(fluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide is Cc1cc(-c2sc(NC(=O)N3CC4(COC4)C3)nc2-c2cccc(C#N)c2)cc(CF)n1.
What is the InChIKey of N-[4-(3-cyanophenyl)-5-[2-(fluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide?
The InChIKey is JZUHWMNOTKBRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O2S/c1-14-5-17(7-18(8-24)26-14)20-19(16-4-2-3-15(6-16)9-25)27-21(32-20)28-22(30)29-10-23(11-29)12-31-13-23/h2-7H,8,10-13H2,1H3,(H,27,28,30).
What are the key properties of N-[4-(3-cyanophenyl)-5-[2-(fluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide?
N-[4-(3-cyanophenyl)-5-[2-(fluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide has a molecular weight of 449.51 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-cyanophenyl)-5-[2-(fluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide is sourced from PubChem (CID 162688084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).