6-(4-acetylpiperazin-1-yl)-5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxamide

C22H18ClF4N5O3S — CID 15949998

IUPAC6-(4-acetylpiperazin-1-yl)-5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxamide
SMILESCC(=O)N1CCN(c2ncc(C(=O)Nc3nc(-c4cccc(OC(F)(F)F)c4F)cs3)cc2Cl)CC1
InChIInChI=1S/C22H18ClF4N5O3S/c1-12(33)31-5-7-32(8-6-31)19-15(23)9-13(10-28-19)20(34)30-21-29-16(11-36-21)14-3-2-4-17(18(14)24)35-22(25,26)27/h2-4,9-11H,5-8H2,1H3,(H,29,30,34)
InChIKeySPPDOLZWSLXSJR-UHFFFAOYSA-N
MW543.93 g/mol
LogP4.82
Rot. Bonds5

About 6-(4-acetylpiperazin-1-yl)-5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxamide

6-(4-acetylpiperazin-1-yl)-5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxamide (PubChem CID 15949998) has the molecular formula C22H18ClF4N5O3S and a molecular weight of 543.93 g/mol. Its IUPAC name is 6-(4-acetylpiperazin-1-yl)-5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(4-acetylpiperazin-1-yl)-5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxamide
PubChem CID15949998
Molecular FormulaC22H18ClF4N5O3S
Molecular Weight543.93 g/mol
Exact Mass543.08
IUPAC Name6-(4-acetylpiperazin-1-yl)-5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxamide
SMILESCC(=O)N1CCN(c2ncc(C(=O)Nc3nc(-c4cccc(OC(F)(F)F)c4F)cs3)cc2Cl)CC1
InChIInChI=1S/C22H18ClF4N5O3S/c1-12(33)31-5-7-32(8-6-31)19-15(23)9-13(10-28-19)20(34)30-21-29-16(11-36-21)14-3-2-4-17(18(14)24)35-22(25,26)27/h2-4,9-11H,5-8H2,1H3,(H,29,30,34)
InChIKeySPPDOLZWSLXSJR-UHFFFAOYSA-N
XLogP4.82
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.93
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-acetylpiperazin-1-yl)-5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxamide?
The IUPAC name of 6-(4-acetylpiperazin-1-yl)-5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxamide (CID 15949998) is 6-(4-acetylpiperazin-1-yl)-5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(4-acetylpiperazin-1-yl)-5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-(4-acetylpiperazin-1-yl)-5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxamide is CC(=O)N1CCN(c2ncc(C(=O)Nc3nc(-c4cccc(OC(F)(F)F)c4F)cs3)cc2Cl)CC1.
What is the InChIKey of 6-(4-acetylpiperazin-1-yl)-5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxamide?
The InChIKey is SPPDOLZWSLXSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF4N5O3S/c1-12(33)31-5-7-32(8-6-31)19-15(23)9-13(10-28-19)20(34)30-21-29-16(11-36-21)14-3-2-4-17(18(14)24)35-22(25,26)27/h2-4,9-11H,5-8H2,1H3,(H,29,30,34).
What are the key properties of 6-(4-acetylpiperazin-1-yl)-5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxamide?
6-(4-acetylpiperazin-1-yl)-5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxamide has a molecular weight of 543.93 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-acetylpiperazin-1-yl)-5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 15949998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).