N-[4-(4-fluorophenyl)-5-piperazin-1-yl-1,3-thiazol-2-yl]-2-methoxypyridine-4-carboxamide

C20H20FN5O2S — CID 23030675

IUPACN-[4-(4-fluorophenyl)-5-piperazin-1-yl-1,3-thiazol-2-yl]-2-methoxypyridine-4-carboxamide
SMILESCOc1cc(C(=O)Nc2nc(-c3ccc(F)cc3)c(N3CCNCC3)s2)ccn1
InChIInChI=1S/C20H20FN5O2S/c1-28-16-12-14(6-7-23-16)18(27)25-20-24-17(13-2-4-15(21)5-3-13)19(29-20)26-10-8-22-9-11-26/h2-7,12,22H,8-11H2,1H3,(H,24,25,27)
InChIKeyNEKSQFHOOMKVFE-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.01
Rot. Bonds5

About N-[4-(4-fluorophenyl)-5-piperazin-1-yl-1,3-thiazol-2-yl]-2-methoxypyridine-4-carboxamide

N-[4-(4-fluorophenyl)-5-piperazin-1-yl-1,3-thiazol-2-yl]-2-methoxypyridine-4-carboxamide (PubChem CID 23030675) has the molecular formula C20H20FN5O2S and a molecular weight of 413.48 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-5-piperazin-1-yl-1,3-thiazol-2-yl]-2-methoxypyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-5-piperazin-1-yl-1,3-thiazol-2-yl]-2-methoxypyridine-4-carboxamide
PubChem CID23030675
Molecular FormulaC20H20FN5O2S
Molecular Weight413.48 g/mol
Exact Mass413.13
IUPAC NameN-[4-(4-fluorophenyl)-5-piperazin-1-yl-1,3-thiazol-2-yl]-2-methoxypyridine-4-carboxamide
SMILESCOc1cc(C(=O)Nc2nc(-c3ccc(F)cc3)c(N3CCNCC3)s2)ccn1
InChIInChI=1S/C20H20FN5O2S/c1-28-16-12-14(6-7-23-16)18(27)25-20-24-17(13-2-4-15(21)5-3-13)19(29-20)26-10-8-22-9-11-26/h2-7,12,22H,8-11H2,1H3,(H,24,25,27)
InChIKeyNEKSQFHOOMKVFE-UHFFFAOYSA-N
XLogP3.01
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-5-piperazin-1-yl-1,3-thiazol-2-yl]-2-methoxypyridine-4-carboxamide?
The IUPAC name of N-[4-(4-fluorophenyl)-5-piperazin-1-yl-1,3-thiazol-2-yl]-2-methoxypyridine-4-carboxamide (CID 23030675) is N-[4-(4-fluorophenyl)-5-piperazin-1-yl-1,3-thiazol-2-yl]-2-methoxypyridine-4-carboxamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-5-piperazin-1-yl-1,3-thiazol-2-yl]-2-methoxypyridine-4-carboxamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-5-piperazin-1-yl-1,3-thiazol-2-yl]-2-methoxypyridine-4-carboxamide is COc1cc(C(=O)Nc2nc(-c3ccc(F)cc3)c(N3CCNCC3)s2)ccn1.
What is the InChIKey of N-[4-(4-fluorophenyl)-5-piperazin-1-yl-1,3-thiazol-2-yl]-2-methoxypyridine-4-carboxamide?
The InChIKey is NEKSQFHOOMKVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O2S/c1-28-16-12-14(6-7-23-16)18(27)25-20-24-17(13-2-4-15(21)5-3-13)19(29-20)26-10-8-22-9-11-26/h2-7,12,22H,8-11H2,1H3,(H,24,25,27).
What are the key properties of N-[4-(4-fluorophenyl)-5-piperazin-1-yl-1,3-thiazol-2-yl]-2-methoxypyridine-4-carboxamide?
N-[4-(4-fluorophenyl)-5-piperazin-1-yl-1,3-thiazol-2-yl]-2-methoxypyridine-4-carboxamide has a molecular weight of 413.48 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-5-piperazin-1-yl-1,3-thiazol-2-yl]-2-methoxypyridine-4-carboxamide is sourced from PubChem (CID 23030675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).