N'-(2-fluorophenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide

C20H23FN4O4S — CID 647813

IUPACN'-(2-fluorophenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESO=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccccc1F)NCC1CCCO1
InChIInChI=1S/C20H23FN4O4S/c21-15-5-1-2-6-16(15)25(13-18(27)23-12-14-4-3-10-29-14)19(28)8-7-17(26)24-20-22-9-11-30-20/h1-2,5-6,9,11,14H,3-4,7-8,10,12-13H2,(H,23,27)(H,22,24,26)
InChIKeyATNMJVMHZOMCIQ-UHFFFAOYSA-N
MW434.49 g/mol
LogP2.33
Rot. Bonds9

About N'-(2-fluorophenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide

N'-(2-fluorophenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 647813) has the molecular formula C20H23FN4O4S and a molecular weight of 434.49 g/mol. Its IUPAC name is N'-(2-fluorophenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-(2-fluorophenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID647813
Molecular FormulaC20H23FN4O4S
Molecular Weight434.49 g/mol
Exact Mass434.14
IUPAC NameN'-(2-fluorophenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESO=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccccc1F)NCC1CCCO1
InChIInChI=1S/C20H23FN4O4S/c21-15-5-1-2-6-16(15)25(13-18(27)23-12-14-4-3-10-29-14)19(28)8-7-17(26)24-20-22-9-11-30-20/h1-2,5-6,9,11,14H,3-4,7-8,10,12-13H2,(H,23,27)(H,22,24,26)
InChIKeyATNMJVMHZOMCIQ-UHFFFAOYSA-N
XLogP2.33
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-Fluoro-phenyl)-N-(phenethylcarbamoyl-methyl)-N'-thiazol-2-yl-succinamide
CID 3205281
N-(tert-Butylcarbamoyl-methyl)-N-(4-fluoro-phenyl)-N'-thiazol-2-yl-succinamide
CID 3205547
N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
CID 3205589
N-(4-Fluoro-benzyl)-N-[(2-methoxy-ethylcarbamoyl)-methyl]-N'-thiazol-2-yl-succinamide
CID 3205627
N''-(3-methoxyphenyl)-N''-[2-oxo-2-(2-oxolanylmethylamino)ethyl]-N-(2-thiazolyl)butanediamide
CID 3205683
N-{[(Tetrahydro-furan-2-ylmethyl)-carbamoyl]-methyl}-N'-thiazol-2-yl-N-(3-trifluoromethyl-phenyl)-succinamide
CID 3205687
N-(4-Fluoro-phenyl)-N-{[(tetrahydro-furan-2-ylmethyl)-carbamoyl]-methyl}-N'-thiazol-2-yl-succinamide
CID 646216
N-[(4-Fluoro-benzylcarbamoyl)-methyl]-N-(2-methoxy-ethyl)-N'-thiazol-2-yl-succinamide
CID 646342
N-(4-Fluoro-phenyl)-N-(phenethylcarbamoyl-methyl)-N'-thiazol-2-yl-succinamide
CID 3205282
N-(Benzylcarbamoyl-methyl)-N-(2-fluoro-phenyl)-N'-thiazol-2-yl-succinamide
CID 3205314
N-[(4-Fluoro-benzylcarbamoyl)-methyl]-N-(4-fluoro-phenyl)-N'-thiazol-2-yl-succinamide
CID 3205375
N-(4-Methoxy-phenyl)-N-{[(tetrahydro-furan-2-ylmethyl)-carbamoyl]-methyl}-N'-thiazol-2-yl-succinamide
CID 3205684

Frequently Asked Questions

What is the IUPAC name of N'-(2-fluorophenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-(2-fluorophenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide (CID 647813) is N'-(2-fluorophenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-(2-fluorophenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-(2-fluorophenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide is O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccccc1F)NCC1CCCO1.
What is the InChIKey of N'-(2-fluorophenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is ATNMJVMHZOMCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O4S/c21-15-5-1-2-6-16(15)25(13-18(27)23-12-14-4-3-10-29-14)19(28)8-7-17(26)24-20-22-9-11-30-20/h1-2,5-6,9,11,14H,3-4,7-8,10,12-13H2,(H,23,27)(H,22,24,26).
What are the key properties of N'-(2-fluorophenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
N'-(2-fluorophenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 434.49 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-fluorophenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 647813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).