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

C23H18F3N5O3S — CID 162688105

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

N-[4-(3-cyanophenyl)-5-[2-(hydroxymethyl)-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide (PubChem CID 162688105) has the molecular formula C23H18F3N5O3S and a molecular weight of 501.49 g/mol. Its IUPAC name is N-[4-(3-cyanophenyl)-5-[2-(hydroxymethyl)-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-cyanophenyl)-5-[2-(hydroxymethyl)-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide
• PubChem CID: 162688105
• Molecular Formula: C23H18F3N5O3S
• Molecular Weight: 501.49 g/mol
• Exact Mass: 501.11
• IUPAC Name: N-[4-(3-cyanophenyl)-5-[2-(hydroxymethyl)-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide
• SMILES: N#Cc1cccc(-c2nc(NC(=O)N3CC4(COC4)C3)sc2-c2cc(CO)nc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C23H18F3N5O3S/c24-23(25,26)17-6-15(5-16(8-32)28-17)19-18(14-3-1-2-13(4-14)7-27)29-20(35-19)30-21(33)31-9-22(10-31)11-34-12-22/h1-6,32H,8-12H2,(H,29,30,33)
• InChIKey: MSVGTCVLFIAFQB-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 111.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.49
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-cyanophenyl)-5-[2-(hydroxymethyl)-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-(hydroxymethyl)-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide (CID 162688105) is N-[4-(3-cyanophenyl)-5-[2-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide is N#Cc1cccc(-c2nc(NC(=O)N3CC4(COC4)C3)sc2-c2cc(CO)nc(C(F)(F)F)c2)c1.

What is the InChIKey of N-[4-(3-cyanophenyl)-5-[2-(hydroxymethyl)-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide?

The InChIKey is MSVGTCVLFIAFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O3S/c24-23(25,26)17-6-15(5-16(8-32)28-17)19-18(14-3-1-2-13(4-14)7-27)29-20(35-19)30-21(33)31-9-22(10-31)11-34-12-22/h1-6,32H,8-12H2,(H,29,30,33).

What are the key properties of N-[4-(3-cyanophenyl)-5-[2-(hydroxymethyl)-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide?

N-[4-(3-cyanophenyl)-5-[2-(hydroxymethyl)-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide has a molecular weight of 501.49 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-cyanophenyl)-5-[2-(hydroxymethyl)-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide is sourced from PubChem (CID 162688105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).