2-[4-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]acetic acid

C22H26F3N5O3S — CID 58428790

IUPAC2-[4-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(c2ccc(CC(=O)c3sc(N4CCCCC4)nc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C22H26F3N5O3S/c23-22(24,25)20-19(34-21(27-20)30-6-2-1-3-7-30)16(31)12-15-4-5-17(26-13-15)29-10-8-28(9-11-29)14-18(32)33/h4-5,13H,1-3,6-12,14H2,(H,32,33)
InChIKeyFFKHNTGFHQFNOI-UHFFFAOYSA-N
MW497.54 g/mol
LogP3.18
Rot. Bonds7

About 2-[4-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]acetic acid

2-[4-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]acetic acid (PubChem CID 58428790) has the molecular formula C22H26F3N5O3S and a molecular weight of 497.54 g/mol. Its IUPAC name is 2-[4-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]acetic acid
PubChem CID58428790
Molecular FormulaC22H26F3N5O3S
Molecular Weight497.54 g/mol
Exact Mass497.17
IUPAC Name2-[4-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(c2ccc(CC(=O)c3sc(N4CCCCC4)nc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C22H26F3N5O3S/c23-22(24,25)20-19(34-21(27-20)30-6-2-1-3-7-30)16(31)12-15-4-5-17(26-13-15)29-10-8-28(9-11-29)14-18(32)33/h4-5,13H,1-3,6-12,14H2,(H,32,33)
InChIKeyFFKHNTGFHQFNOI-UHFFFAOYSA-N
XLogP3.18
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]acetic acid with MolForge

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Related Compounds

US11964953, Example 188
CID 166792496
US11964953, Example 53
CID 166792516
US11964953, Example 29.2
CID 166792546
US11964953, Example 29
CID 166792547
US11964953, Example 284
CID 166792576
US11964953, Example 231
CID 166792600
US11964953, Example 159
CID 166792622
US11964953, Example 275
CID 166792642
US11964953, Example 53.2
CID 166792679
US11964953, Example 53.1
CID 166792763
US11964953, Example 29.1
CID 166792812
US11964953, Example 230
CID 166792863

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]acetic acid (CID 58428790) is 2-[4-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(c2ccc(CC(=O)c3sc(N4CCCCC4)nc3C(F)(F)F)cn2)CC1.
What is the InChIKey of 2-[4-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]acetic acid?
The InChIKey is FFKHNTGFHQFNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5O3S/c23-22(24,25)20-19(34-21(27-20)30-6-2-1-3-7-30)16(31)12-15-4-5-17(26-13-15)29-10-8-28(9-11-29)14-18(32)33/h4-5,13H,1-3,6-12,14H2,(H,32,33).
What are the key properties of 2-[4-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]acetic acid?
2-[4-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]acetic acid has a molecular weight of 497.54 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 58428790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).