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

C20H14ClF4N5O3S — CID 15949999

IUPAC5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide
SMILESO=C1CN(c2ncc(C(=O)Nc3nc(-c4cccc(OC(F)(F)F)c4F)cs3)cc2Cl)CCN1
InChIInChI=1S/C20H14ClF4N5O3S/c21-12-6-10(7-27-17(12)30-5-4-26-15(31)8-30)18(32)29-19-28-13(9-34-19)11-2-1-3-14(16(11)22)33-20(23,24)25/h1-3,6-7,9H,4-5,8H2,(H,26,31)(H,28,29,32)
InChIKeySADCXFZYWBUGBK-UHFFFAOYSA-N
MW515.88 g/mol
LogP4.08
Rot. Bonds5

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

5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide (PubChem CID 15949999) has the molecular formula C20H14ClF4N5O3S and a molecular weight of 515.88 g/mol. Its IUPAC name is 5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide
PubChem CID15949999
Molecular FormulaC20H14ClF4N5O3S
Molecular Weight515.88 g/mol
Exact Mass515.04
IUPAC Name5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide
SMILESO=C1CN(c2ncc(C(=O)Nc3nc(-c4cccc(OC(F)(F)F)c4F)cs3)cc2Cl)CCN1
InChIInChI=1S/C20H14ClF4N5O3S/c21-12-6-10(7-27-17(12)30-5-4-26-15(31)8-30)18(32)29-19-28-13(9-34-19)11-2-1-3-14(16(11)22)33-20(23,24)25/h1-3,6-7,9H,4-5,8H2,(H,26,31)(H,28,29,32)
InChIKeySADCXFZYWBUGBK-UHFFFAOYSA-N
XLogP4.08
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.88
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide?
The IUPAC name of 5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide (CID 15949999) is 5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide is O=C1CN(c2ncc(C(=O)Nc3nc(-c4cccc(OC(F)(F)F)c4F)cs3)cc2Cl)CCN1.
What is the InChIKey of 5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide?
The InChIKey is SADCXFZYWBUGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF4N5O3S/c21-12-6-10(7-27-17(12)30-5-4-26-15(31)8-30)18(32)29-19-28-13(9-34-19)11-2-1-3-14(16(11)22)33-20(23,24)25/h1-3,6-7,9H,4-5,8H2,(H,26,31)(H,28,29,32).
What are the key properties of 5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide?
5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide has a molecular weight of 515.88 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 15949999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).