5-(4-acetylpiperazin-1-yl)-N-[4-[2-(2,2-difluoroethoxymethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridine-2-carboxamide

C23H24F2N6O3S — CID 177213997

IUPAC5-(4-acetylpiperazin-1-yl)-N-[4-[2-(2,2-difluoroethoxymethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridine-2-carboxamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)Nc3nc(-c4cccnc4COCC(F)F)cs3)nc2)CC1
InChIInChI=1S/C23H24F2N6O3S/c1-15(32)30-7-9-31(10-8-30)16-4-5-18(27-11-16)22(33)29-23-28-20(14-35-23)17-3-2-6-26-19(17)12-34-13-21(24)25/h2-6,11,14,21H,7-10,12-13H2,1H3,(H,28,29,33)
InChIKeyILRLZFGPXBAGHG-UHFFFAOYSA-N
MW502.55 g/mol
LogP3.30
Rot. Bonds8

About 5-(4-acetylpiperazin-1-yl)-N-[4-[2-(2,2-difluoroethoxymethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridine-2-carboxamide

5-(4-acetylpiperazin-1-yl)-N-[4-[2-(2,2-difluoroethoxymethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridine-2-carboxamide (PubChem CID 177213997) has the molecular formula C23H24F2N6O3S and a molecular weight of 502.55 g/mol. Its IUPAC name is 5-(4-acetylpiperazin-1-yl)-N-[4-[2-(2,2-difluoroethoxymethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-(4-acetylpiperazin-1-yl)-N-[4-[2-(2,2-difluoroethoxymethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridine-2-carboxamide
PubChem CID177213997
Molecular FormulaC23H24F2N6O3S
Molecular Weight502.55 g/mol
Exact Mass502.16
IUPAC Name5-(4-acetylpiperazin-1-yl)-N-[4-[2-(2,2-difluoroethoxymethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridine-2-carboxamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)Nc3nc(-c4cccnc4COCC(F)F)cs3)nc2)CC1
InChIInChI=1S/C23H24F2N6O3S/c1-15(32)30-7-9-31(10-8-30)16-4-5-18(27-11-16)22(33)29-23-28-20(14-35-23)17-3-2-6-26-19(17)12-34-13-21(24)25/h2-6,11,14,21H,7-10,12-13H2,1H3,(H,28,29,33)
InChIKeyILRLZFGPXBAGHG-UHFFFAOYSA-N
XLogP3.30
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(4-acetylpiperazin-1-yl)-N-[4-[2-(2,2-difluoroethoxymethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridine-2-carboxamide?
The IUPAC name of 5-(4-acetylpiperazin-1-yl)-N-[4-[2-(2,2-difluoroethoxymethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridine-2-carboxamide (CID 177213997) is 5-(4-acetylpiperazin-1-yl)-N-[4-[2-(2,2-difluoroethoxymethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for 5-(4-acetylpiperazin-1-yl)-N-[4-[2-(2,2-difluoroethoxymethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridine-2-carboxamide?
The canonical SMILES for 5-(4-acetylpiperazin-1-yl)-N-[4-[2-(2,2-difluoroethoxymethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridine-2-carboxamide is CC(=O)N1CCN(c2ccc(C(=O)Nc3nc(-c4cccnc4COCC(F)F)cs3)nc2)CC1.
What is the InChIKey of 5-(4-acetylpiperazin-1-yl)-N-[4-[2-(2,2-difluoroethoxymethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridine-2-carboxamide?
The InChIKey is ILRLZFGPXBAGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N6O3S/c1-15(32)30-7-9-31(10-8-30)16-4-5-18(27-11-16)22(33)29-23-28-20(14-35-23)17-3-2-6-26-19(17)12-34-13-21(24)25/h2-6,11,14,21H,7-10,12-13H2,1H3,(H,28,29,33).
What are the key properties of 5-(4-acetylpiperazin-1-yl)-N-[4-[2-(2,2-difluoroethoxymethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridine-2-carboxamide?
5-(4-acetylpiperazin-1-yl)-N-[4-[2-(2,2-difluoroethoxymethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridine-2-carboxamide has a molecular weight of 502.55 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetylpiperazin-1-yl)-N-[4-[2-(2,2-difluoroethoxymethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 177213997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).