N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide

C23H21FN4O5S — CID 3205754

IUPACN'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESO=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)cc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H21FN4O5S/c24-16-2-4-17(5-3-16)28(22(31)8-7-20(29)27-23-25-9-10-34-23)13-21(30)26-12-15-1-6-18-19(11-15)33-14-32-18/h1-6,9-11H,7-8,12-14H2,(H,26,30)(H,25,27,29)
InChIKeyXBTLFBPBOUYSNR-UHFFFAOYSA-N
MW484.51 g/mol
LogP3.08
Rot. Bonds9

About N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide

N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205754) has the molecular formula C23H21FN4O5S and a molecular weight of 484.51 g/mol. Its IUPAC name is N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205754
Molecular FormulaC23H21FN4O5S
Molecular Weight484.51 g/mol
Exact Mass484.12
IUPAC NameN'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESO=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)cc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H21FN4O5S/c24-16-2-4-17(5-3-16)28(22(31)8-7-20(29)27-23-25-9-10-34-23)13-21(30)26-12-15-1-6-18-19(11-15)33-14-32-18/h1-6,9-11H,7-8,12-14H2,(H,26,30)(H,25,27,29)
InChIKeyXBTLFBPBOUYSNR-UHFFFAOYSA-N
XLogP3.08
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-N-(tetrahydro-furan-2-ylmethyl)-N'-thiazol-2-yl-succinamide
CID 652542
N-(4-Methoxy-benzyl)-N-[(4-methoxy-benzylcarbamoyl)-methyl]-N'-thiazol-2-yl-succinamide
CID 3205335
N-[(4-Fluoro-benzylcarbamoyl)-methyl]-N-(4-methoxy-phenyl)-N'-thiazol-2-yl-succinamide
CID 3205357
N-[(4-Fluoro-benzylcarbamoyl)-methyl]-N-(4-methoxy-benzyl)-N'-thiazol-2-yl-succinamide
CID 3205365
N'-(2-fluorophenyl)-N'-[1-(4-methoxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
CID 3205481
N-Benzo[1,3]dioxol-5-yl-N-[(1,1-dimethyl-propylcarbamoyl)-methyl]-N'-thiazol-2-yl-succinamide
CID 3205573
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylimidazol-2-yl)sulfanylacetamide
CID 3244093
N-Benzo[1,3]dioxol-5-yl-N-{[(tetrahydro-furan-2-ylmethyl)-carbamoyl]-methyl}-N'-thiazol-2-yl-succinamide
CID 645788
N-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-N-(3-fluoro-phenyl)-N'-pyridin-2-yl-succinamide
CID 3205251
N-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-N-(4-fluoro-phenyl)-N'-pyridin-2-yl-succinamide
CID 3205252
N-(Benzylcarbamoyl-methyl)-N-(4-ethoxy-phenyl)-N'-thiazol-2-yl-succinamide
CID 3205297
N-[(4-Methoxy-benzylcarbamoyl)-methyl]-N'-thiazol-2-yl-N-m-tolyl-succinamide
CID 3205318

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide (CID 3205754) is N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide is O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)cc1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is XBTLFBPBOUYSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O5S/c24-16-2-4-17(5-3-16)28(22(31)8-7-20(29)27-23-25-9-10-34-23)13-21(30)26-12-15-1-6-18-19(11-15)33-14-32-18/h1-6,9-11H,7-8,12-14H2,(H,26,30)(H,25,27,29).
What are the key properties of N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide?
N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 484.51 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).