4-fluoro-N-[4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-4-oxobutyl]benzamide

C17H20FN3O2S — CID 47070792

IUPAC4-fluoro-N-[4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-4-oxobutyl]benzamide
SMILESCc1nc(CCNC(=O)CCCNC(=O)c2ccc(F)cc2)cs1
InChIInChI=1S/C17H20FN3O2S/c1-12-21-15(11-24-12)8-10-19-16(22)3-2-9-20-17(23)13-4-6-14(18)7-5-13/h4-7,11H,2-3,8-10H2,1H3,(H,19,22)(H,20,23)
InChIKeyHBESJRNBKZFLAS-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.46
Rot. Bonds8

About 4-fluoro-N-[4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-4-oxobutyl]benzamide

4-fluoro-N-[4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-4-oxobutyl]benzamide (PubChem CID 47070792) has the molecular formula C17H20FN3O2S and a molecular weight of 349.43 g/mol. Its IUPAC name is 4-fluoro-N-[4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-4-oxobutyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-4-oxobutyl]benzamide
PubChem CID47070792
Molecular FormulaC17H20FN3O2S
Molecular Weight349.43 g/mol
Exact Mass349.13
IUPAC Name4-fluoro-N-[4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-4-oxobutyl]benzamide
SMILESCc1nc(CCNC(=O)CCCNC(=O)c2ccc(F)cc2)cs1
InChIInChI=1S/C17H20FN3O2S/c1-12-21-15(11-24-12)8-10-19-16(22)3-2-9-20-17(23)13-4-6-14(18)7-5-13/h4-7,11H,2-3,8-10H2,1H3,(H,19,22)(H,20,23)
InChIKeyHBESJRNBKZFLAS-UHFFFAOYSA-N
XLogP2.46
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-4-oxobutyl]thiophene-3-carboxamide
CID 38162912
5-bromo-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pentanamide
CID 106033629
N-[2-(2-fluorophenyl)ethyl]-3-(2-methyl-1,3-thiazol-4-yl)propanamide
CID 110332712
2-(4-carbamothioylphenyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 106035385
N-(4-fluorophenyl)-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]acetamide
CID 49255186
N-[4-[2-(4-aminophenyl)ethylamino]-4-oxobutyl]-4-fluorobenzamide
CID 119548004
4-chloro-N-[4-[2-(4-fluorophenyl)ethylamino]-4-oxobutyl]benzamide
CID 27256594
2-(4-fluorophenyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]butanamide
CID 110353144
N-[2-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111932817
4-(3-methylbutoxy)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 36696227
1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea
CID 94181927
N-(2-methoxyethyl)-3-(2-methyl-1,3-thiazol-4-yl)propanamide
CID 110332684

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-4-oxobutyl]benzamide?
The IUPAC name of 4-fluoro-N-[4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-4-oxobutyl]benzamide (CID 47070792) is 4-fluoro-N-[4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-4-oxobutyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-4-oxobutyl]benzamide?
The canonical SMILES for 4-fluoro-N-[4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-4-oxobutyl]benzamide is Cc1nc(CCNC(=O)CCCNC(=O)c2ccc(F)cc2)cs1.
What is the InChIKey of 4-fluoro-N-[4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-4-oxobutyl]benzamide?
The InChIKey is HBESJRNBKZFLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2S/c1-12-21-15(11-24-12)8-10-19-16(22)3-2-9-20-17(23)13-4-6-14(18)7-5-13/h4-7,11H,2-3,8-10H2,1H3,(H,19,22)(H,20,23).
What are the key properties of 4-fluoro-N-[4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-4-oxobutyl]benzamide?
4-fluoro-N-[4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-4-oxobutyl]benzamide has a molecular weight of 349.43 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-4-oxobutyl]benzamide is sourced from PubChem (CID 47070792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).