2-[(4-fluorophenoxy)methyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazole-4-carboxamide

C21H22FN5O2S — CID 24672483

IUPAC2-[(4-fluorophenoxy)methyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazole-4-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3csc(COc4ccc(F)cc4)n3)cn2)CC1
InChIInChI=1S/C21H22FN5O2S/c1-26-8-10-27(11-9-26)19-7-4-16(12-23-19)24-21(28)18-14-30-20(25-18)13-29-17-5-2-15(22)3-6-17/h2-7,12,14H,8-11,13H2,1H3,(H,24,28)
InChIKeyVNNJJEAUTHDWLC-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.26
Rot. Bonds6

About 2-[(4-fluorophenoxy)methyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazole-4-carboxamide

2-[(4-fluorophenoxy)methyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazole-4-carboxamide (PubChem CID 24672483) has the molecular formula C21H22FN5O2S and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-[(4-fluorophenoxy)methyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(4-fluorophenoxy)methyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazole-4-carboxamide
PubChem CID24672483
Molecular FormulaC21H22FN5O2S
Molecular Weight427.51 g/mol
Exact Mass427.15
IUPAC Name2-[(4-fluorophenoxy)methyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazole-4-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3csc(COc4ccc(F)cc4)n3)cn2)CC1
InChIInChI=1S/C21H22FN5O2S/c1-26-8-10-27(11-9-26)19-7-4-16(12-23-19)24-21(28)18-14-30-20(25-18)13-29-17-5-2-15(22)3-6-17/h2-7,12,14H,8-11,13H2,1H3,(H,24,28)
InChIKeyVNNJJEAUTHDWLC-UHFFFAOYSA-N
XLogP3.26
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-Fluorophenoxy)-N-(4-(pyridin-2-yl)thiazol-2-yl)acetamide
CID 2660519
2-(2-Fluorophenoxy)-N-(4-(pyridin-2-yl)thiazol-2-yl)acetamide
CID 4803466
5-(5-Fluoro-2-pyridinyl)-2-(phenoxymethyl)-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 53247347
5-(3-Fluoro-2-pyridinyl)-2-(phenoxymethyl)-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 53247350
4-methyl-N-(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)-1,3-thiazol-2-amine
CID 57742772
2-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 71098352
7-(4-fluoro-2-propan-2-yloxyanilino)-N-(2-piperazin-1-ylethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
CID 135390322
13-[2-Ethoxy-4-(4-methylpiperazin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 162515958
2-Phenoxy-N-[4-(pyridin-2-YL)-1,3-thiazol-2-YL]propanamide
CID 16328916
N-(2-Methoxyphenyl)-2-{[4-oxo-3-(2-thienylmethyl)-3,4-dihydro-2-pteridinyl]sulfanyl}acetamide
CID 22518595
2-(3-fluorophenoxy)-N-(2-(pyridin-2-yl)-6-(thiazol-2-yl)pyrimidin-4-yl)acetamide
CID 44448032
4-[(5-fluoro-3-pyridinyl)oxy]-N-(4-methyl-1,3-thiazol-2-yl)pyridine-2-carboxamide
CID 137638827

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenoxy)methyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(4-fluorophenoxy)methyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazole-4-carboxamide (CID 24672483) is 2-[(4-fluorophenoxy)methyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(4-fluorophenoxy)methyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(4-fluorophenoxy)methyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazole-4-carboxamide is CN1CCN(c2ccc(NC(=O)c3csc(COc4ccc(F)cc4)n3)cn2)CC1.
What is the InChIKey of 2-[(4-fluorophenoxy)methyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazole-4-carboxamide?
The InChIKey is VNNJJEAUTHDWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2S/c1-26-8-10-27(11-9-26)19-7-4-16(12-23-19)24-21(28)18-14-30-20(25-18)13-29-17-5-2-15(22)3-6-17/h2-7,12,14H,8-11,13H2,1H3,(H,24,28).
What are the key properties of 2-[(4-fluorophenoxy)methyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazole-4-carboxamide?
2-[(4-fluorophenoxy)methyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazole-4-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenoxy)methyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 24672483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).