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

C23H18F3N5O2S — CID 162688331

IUPACN-[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-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(C(F)(F)F)n1
InChIInChI=1S/C23H18F3N5O2S/c1-13-5-16(7-17(28-13)23(24,25)26)19-18(15-4-2-3-14(6-15)8-27)29-20(34-19)30-21(32)31-9-22(10-31)11-33-12-22/h2-7H,9-12H2,1H3,(H,29,30,32)
InChIKeyLFRMCFGYKTYXMZ-UHFFFAOYSA-N
MW485.49 g/mol
LogP4.94
Rot. Bonds3

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

N-[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide (PubChem CID 162688331) has the molecular formula C23H18F3N5O2S and a molecular weight of 485.49 g/mol. Its IUPAC name is N-[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-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-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide
PubChem CID162688331
Molecular FormulaC23H18F3N5O2S
Molecular Weight485.49 g/mol
Exact Mass485.11
IUPAC NameN-[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-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(C(F)(F)F)n1
InChIInChI=1S/C23H18F3N5O2S/c1-13-5-16(7-17(28-13)23(24,25)26)19-18(15-4-2-3-14(6-15)8-27)29-20(34-19)30-21(32)31-9-22(10-31)11-33-12-22/h2-7H,9-12H2,1H3,(H,29,30,32)
InChIKeyLFRMCFGYKTYXMZ-UHFFFAOYSA-N
XLogP4.94
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-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-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide (CID 162688331) is N-[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-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-methyl-6-(trifluoromethyl)-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-methyl-6-(trifluoromethyl)-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(C(F)(F)F)n1.
What is the InChIKey of N-[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide?
The InChIKey is LFRMCFGYKTYXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O2S/c1-13-5-16(7-17(28-13)23(24,25)26)19-18(15-4-2-3-14(6-15)8-27)29-20(34-19)30-21(32)31-9-22(10-31)11-33-12-22/h2-7H,9-12H2,1H3,(H,29,30,32).
What are the key properties of N-[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide?
N-[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide has a molecular weight of 485.49 g/mol, XLogP of 4.94, 3 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-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide is sourced from PubChem (CID 162688331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).