2-[(4-fluorophenoxy)methyl]-4-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]-1,3-thiazole-5-carboxamide

C20H25FN2O4S — CID 112808780

IUPAC2-[(4-fluorophenoxy)methyl]-4-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(COc2ccc(F)cc2)sc1C(=O)NCCCOCC1CCCO1
InChIInChI=1S/C20H25FN2O4S/c1-14-19(20(24)22-9-3-10-25-12-17-4-2-11-26-17)28-18(23-14)13-27-16-7-5-15(21)6-8-16/h5-8,17H,2-4,9-13H2,1H3,(H,22,24)
InChIKeyLWJDVDXARVMAKV-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.49
Rot. Bonds10

About 2-[(4-fluorophenoxy)methyl]-4-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]-1,3-thiazole-5-carboxamide

2-[(4-fluorophenoxy)methyl]-4-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]-1,3-thiazole-5-carboxamide (PubChem CID 112808780) has the molecular formula C20H25FN2O4S and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-[(4-fluorophenoxy)methyl]-4-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-fluorophenoxy)methyl]-4-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]-1,3-thiazole-5-carboxamide
PubChem CID112808780
Molecular FormulaC20H25FN2O4S
Molecular Weight408.50 g/mol
Exact Mass408.15
IUPAC Name2-[(4-fluorophenoxy)methyl]-4-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(COc2ccc(F)cc2)sc1C(=O)NCCCOCC1CCCO1
InChIInChI=1S/C20H25FN2O4S/c1-14-19(20(24)22-9-3-10-25-12-17-4-2-11-26-17)28-18(23-14)13-27-16-7-5-15(21)6-8-16/h5-8,17H,2-4,9-13H2,1H3,(H,22,24)
InChIKeyLWJDVDXARVMAKV-UHFFFAOYSA-N
XLogP3.49
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-[(6-methyl-3-pyridinyl)oxymethyl]-N-(oxolan-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 110341749
4-methyl-2-[(3-methylphenoxy)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-5-carboxamide
CID 40840716
2-(methoxymethyl)-4-methyl-N-(oxolan-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 110374795
4-methyl-2-[(4-methylphenoxy)methyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-5-carboxamide
CID 43045174
1-(4-fluorophenyl)-3-[3-(oxolan-2-ylmethoxy)propyl]urea
CID 18101613
2-[(4-fluorophenoxy)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide
CID 36701839
3,4-dimethyl-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide
CID 134000506
2-(cyclopropylmethyl)-N-[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 126786138
N-[2-[(4-chlorobenzoyl)amino]ethyl]-2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55546254
2-[(3,4-dimethylphenoxy)methyl]-N-(2-methoxyethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 50746403
N-(3,5-difluorophenyl)-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 24626182
2-[(4-fluorophenoxy)methyl]-N-(1-methoxypropan-2-yl)-4-methyl-1,3-thiazole-5-carboxamide
CID 24639532

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenoxy)methyl]-4-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[(4-fluorophenoxy)methyl]-4-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]-1,3-thiazole-5-carboxamide (CID 112808780) is 2-[(4-fluorophenoxy)methyl]-4-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[(4-fluorophenoxy)methyl]-4-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[(4-fluorophenoxy)methyl]-4-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]-1,3-thiazole-5-carboxamide is Cc1nc(COc2ccc(F)cc2)sc1C(=O)NCCCOCC1CCCO1.
What is the InChIKey of 2-[(4-fluorophenoxy)methyl]-4-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]-1,3-thiazole-5-carboxamide?
The InChIKey is LWJDVDXARVMAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O4S/c1-14-19(20(24)22-9-3-10-25-12-17-4-2-11-26-17)28-18(23-14)13-27-16-7-5-15(21)6-8-16/h5-8,17H,2-4,9-13H2,1H3,(H,22,24).
What are the key properties of 2-[(4-fluorophenoxy)methyl]-4-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]-1,3-thiazole-5-carboxamide?
2-[(4-fluorophenoxy)methyl]-4-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]-1,3-thiazole-5-carboxamide has a molecular weight of 408.50 g/mol, XLogP of 3.49, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenoxy)methyl]-4-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 112808780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).