2-benzyl-N'-[2-(4-fluorophenoxy)propanoyl]-4-methyl-1,3-thiazole-5-carbohydrazide

C21H20FN3O3S — CID 46429594

IUPAC2-benzyl-N'-[2-(4-fluorophenoxy)propanoyl]-4-methyl-1,3-thiazole-5-carbohydrazide
SMILESCc1nc(Cc2ccccc2)sc1C(=O)NNC(=O)C(C)Oc1ccc(F)cc1
InChIInChI=1S/C21H20FN3O3S/c1-13-19(29-18(23-13)12-15-6-4-3-5-7-15)21(27)25-24-20(26)14(2)28-17-10-8-16(22)9-11-17/h3-11,14H,12H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyXRZGVHSBEFJRBO-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.41
Rot. Bonds6

About 2-benzyl-N'-[2-(4-fluorophenoxy)propanoyl]-4-methyl-1,3-thiazole-5-carbohydrazide

2-benzyl-N'-[2-(4-fluorophenoxy)propanoyl]-4-methyl-1,3-thiazole-5-carbohydrazide (PubChem CID 46429594) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is 2-benzyl-N'-[2-(4-fluorophenoxy)propanoyl]-4-methyl-1,3-thiazole-5-carbohydrazide.

Molecular Properties

Compound Name2-benzyl-N'-[2-(4-fluorophenoxy)propanoyl]-4-methyl-1,3-thiazole-5-carbohydrazide
PubChem CID46429594
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC Name2-benzyl-N'-[2-(4-fluorophenoxy)propanoyl]-4-methyl-1,3-thiazole-5-carbohydrazide
SMILESCc1nc(Cc2ccccc2)sc1C(=O)NNC(=O)C(C)Oc1ccc(F)cc1
InChIInChI=1S/C21H20FN3O3S/c1-13-19(29-18(23-13)12-15-6-4-3-5-7-15)21(27)25-24-20(26)14(2)28-17-10-8-16(22)9-11-17/h3-11,14H,12H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyXRZGVHSBEFJRBO-UHFFFAOYSA-N
XLogP3.41
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-4-methyl-N'-(2-naphthalen-2-yloxypropanoyl)-1,3-thiazole-5-carbohydrazide
CID 55650629
N'-[2-(3-bromophenoxy)propanoyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbohydrazide
CID 46429583
N'-[(2R)-2-(4-fluorophenoxy)propanoyl]-2-methyl-4-phenyl-1,3-thiazole-5-carbohydrazide
CID 9091765
2-benzyl-4-methyl-N-propan-2-yl-1,3-thiazole-5-carboxamide
CID 39084112
N'-[2-(4-ethoxyphenoxy)propanoyl]-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbohydrazide
CID 43017306
(2S,3S)-2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylpentanoic acid
CID 119194046
N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-3-methyl-1-benzothiophene-2-carbohydrazide
CID 9091776
(2S)-N'-[(2R)-2-(4-fluorophenoxy)propanoyl]-2-(4-methoxyphenoxy)propanehydrazide
CID 42091432
2-[(4-fluorophenyl)methyl]-4-methyl-N-[4-(2-methylpropanoylamino)phenyl]-1,3-thiazole-5-carboxamide
CID 55650082
2-benzyl-N-butan-2-yl-4-methyl-1,3-thiazole-5-carboxamide
CID 45154156
(2S)-2-[(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylpentanoic acid
CID 119361483
2-benzyl-N-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 39084154

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N'-[2-(4-fluorophenoxy)propanoyl]-4-methyl-1,3-thiazole-5-carbohydrazide?
The IUPAC name of 2-benzyl-N'-[2-(4-fluorophenoxy)propanoyl]-4-methyl-1,3-thiazole-5-carbohydrazide (CID 46429594) is 2-benzyl-N'-[2-(4-fluorophenoxy)propanoyl]-4-methyl-1,3-thiazole-5-carbohydrazide.
What is the SMILES notation for 2-benzyl-N'-[2-(4-fluorophenoxy)propanoyl]-4-methyl-1,3-thiazole-5-carbohydrazide?
The canonical SMILES for 2-benzyl-N'-[2-(4-fluorophenoxy)propanoyl]-4-methyl-1,3-thiazole-5-carbohydrazide is Cc1nc(Cc2ccccc2)sc1C(=O)NNC(=O)C(C)Oc1ccc(F)cc1.
What is the InChIKey of 2-benzyl-N'-[2-(4-fluorophenoxy)propanoyl]-4-methyl-1,3-thiazole-5-carbohydrazide?
The InChIKey is XRZGVHSBEFJRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c1-13-19(29-18(23-13)12-15-6-4-3-5-7-15)21(27)25-24-20(26)14(2)28-17-10-8-16(22)9-11-17/h3-11,14H,12H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of 2-benzyl-N'-[2-(4-fluorophenoxy)propanoyl]-4-methyl-1,3-thiazole-5-carbohydrazide?
2-benzyl-N'-[2-(4-fluorophenoxy)propanoyl]-4-methyl-1,3-thiazole-5-carbohydrazide has a molecular weight of 413.47 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N'-[2-(4-fluorophenoxy)propanoyl]-4-methyl-1,3-thiazole-5-carbohydrazide is sourced from PubChem (CID 46429594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).