N'-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide

C24H27FN4O4S — CID 3205489

IUPACN'-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCC(C)(C)NC(=O)C(c1ccc(F)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1nccs1
InChIInChI=1S/C24H27FN4O4S/c1-24(2,3)28-22(32)21(16-6-8-17(25)9-7-16)29(15-18-5-4-13-33-18)20(31)11-10-19(30)27-23-26-12-14-34-23/h4-9,12-14,21H,10-11,15H2,1-3H3,(H,28,32)(H,26,27,30)
InChIKeyAIRSTPORSSNMJT-UHFFFAOYSA-N
MW486.57 g/mol
LogP4.28
Rot. Bonds9

About N'-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide

N'-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205489) has the molecular formula C24H27FN4O4S and a molecular weight of 486.57 g/mol. Its IUPAC name is N'-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205489
Molecular FormulaC24H27FN4O4S
Molecular Weight486.57 g/mol
Exact Mass486.17
IUPAC NameN'-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCC(C)(C)NC(=O)C(c1ccc(F)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1nccs1
InChIInChI=1S/C24H27FN4O4S/c1-24(2,3)28-22(32)21(16-6-8-17(25)9-7-16)29(15-18-5-4-13-33-18)20(31)11-10-19(30)27-23-26-12-14-34-23/h4-9,12-14,21H,10-11,15H2,1-3H3,(H,28,32)(H,26,27,30)
InChIKeyAIRSTPORSSNMJT-UHFFFAOYSA-N
XLogP4.28
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)furan-2-carboxamide
CID 1249045
1-(furan-2-ylmethyl)-5-oxo-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 4884297
N-[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]furan-2-carboxamide
CID 746004
N-Furan-2-ylmethyl-N'-thiazol-2-yl-oxalamide
CID 1978650
ALP-POS-b0bc6a46-12
CID 156906941
N-{[(Furan-2-ylmethyl)-carbamoyl]-methyl}-N-(4-methoxy-benzyl)-N'-thiazol-2-yl-succinamide
CID 651341
N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]furan-2-carboxamide
CID 652401
N-[(4-Fluoro-phenyl)-(2-methoxy-ethylcarbamoyl)-methyl]-N-furan-2-ylmethyl-N'-thiazol-2-yl-succinamide
CID 656031
N-(tert-Butylcarbamoyl-methyl)-N-furan-2-ylmethyl-N'-thiazol-2-yl-succinamide
CID 3205533
N'-(2-methoxyethyl)-N'-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
CID 3205555
N-[(1,1-Dimethyl-propylcarbamoyl)-methyl]-N-furan-2-ylmethyl-N'-thiazol-2-yl-succinamide
CID 3205580
N-{[(Furan-2-ylmethyl)-carbamoyl]-methyl}-N-(4-isopropyl-phenyl)-N'-thiazol-2-yl-succinamide
CID 3205712

Frequently Asked Questions

What is the IUPAC name of N'-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide (CID 3205489) is N'-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide is CC(C)(C)NC(=O)C(c1ccc(F)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1nccs1.
What is the InChIKey of N'-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is AIRSTPORSSNMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O4S/c1-24(2,3)28-22(32)21(16-6-8-17(25)9-7-16)29(15-18-5-4-13-33-18)20(31)11-10-19(30)27-23-26-12-14-34-23/h4-9,12-14,21H,10-11,15H2,1-3H3,(H,28,32)(H,26,27,30).
What are the key properties of N'-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide?
N'-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 486.57 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).