2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide

C25H22FN3O3S — CID 46165023

IUPAC2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide
SMILESCOc1cc(-c2nc(C(=O)NCCc3ccccn3)cs2)ccc1OCc1cccc(F)c1
InChIInChI=1S/C25H22FN3O3S/c1-31-23-14-18(8-9-22(23)32-15-17-5-4-6-19(26)13-17)25-29-21(16-33-25)24(30)28-12-10-20-7-2-3-11-27-20/h2-9,11,13-14,16H,10,12,15H2,1H3,(H,28,30)
InChIKeyCKKNKNFUPDRZME-UHFFFAOYSA-N
MW463.53 g/mol
LogP4.90
Rot. Bonds9

About 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide

2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide (PubChem CID 46165023) has the molecular formula C25H22FN3O3S and a molecular weight of 463.53 g/mol. Its IUPAC name is 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide
PubChem CID46165023
Molecular FormulaC25H22FN3O3S
Molecular Weight463.53 g/mol
Exact Mass463.14
IUPAC Name2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide
SMILESCOc1cc(-c2nc(C(=O)NCCc3ccccn3)cs2)ccc1OCc1cccc(F)c1
InChIInChI=1S/C25H22FN3O3S/c1-31-23-14-18(8-9-22(23)32-15-17-5-4-6-19(26)13-17)25-29-21(16-33-25)24(30)28-12-10-20-7-2-3-11-27-20/h2-9,11,13-14,16H,10,12,15H2,1H3,(H,28,30)
InChIKeyCKKNKNFUPDRZME-UHFFFAOYSA-N
XLogP4.90
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-pyridin-3-yl-1,3-thiazole
CID 675494
2-(2,3-dihydro-1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 25095743
2-(4-Phenoxyphenyl)-N-[4-(1-piperazinyl)-3-pyridinyl]-4-thiazolecarboxamide
CID 25096256
2-(3,4-dimethoxyphenyl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 70683920
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 70688174
2-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-piperazin-1-yl-4-pyridinyl)-1,3-thiazole-4-carboxamide
CID 71098351
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(3-ethoxy-2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 44217681
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-3-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 44217685
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-3-propan-2-yloxyphenyl)-1,3-thiazole-4-carboxamide
CID 59455735
(3Z,6Z)-3-[[4-(3-pyridin-3-ylpropoxy)phenyl]methylidene]-6-(1,3-thiazol-2-ylmethylidene)piperazine-2,5-dione
CID 10455506
4,5-bis(4-methoxyphenyl)-N-(2-pyridin-3-ylethyl)-1,3-thiazole-2-carboxamide
CID 14938757
N-[2-(2,6-difluoroanilino)-2-oxoethyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-ethylacetamide
CID 24978740

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide (CID 46165023) is 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide is COc1cc(-c2nc(C(=O)NCCc3ccccn3)cs2)ccc1OCc1cccc(F)c1.
What is the InChIKey of 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is CKKNKNFUPDRZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3S/c1-31-23-14-18(8-9-22(23)32-15-17-5-4-6-19(26)13-17)25-29-21(16-33-25)24(30)28-12-10-20-7-2-3-11-27-20/h2-9,11,13-14,16H,10,12,15H2,1H3,(H,28,30).
What are the key properties of 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide?
2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 463.53 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46165023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).