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

C25H27FN4O4S — CID 3205540

IUPACN'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCC(C)(C)NC(=O)C(c1ccc(O)cc1)N(C(=O)CCC(=O)Nc1nccs1)c1cccc(F)c1
InChIInChI=1S/C25H27FN4O4S/c1-25(2,3)29-23(34)22(16-7-9-19(31)10-8-16)30(18-6-4-5-17(26)15-18)21(33)12-11-20(32)28-24-27-13-14-35-24/h4-10,13-15,22,31H,11-12H2,1-3H3,(H,29,34)(H,27,28,32)
InChIKeyNWKBMFTVUPVSED-UHFFFAOYSA-N
MW498.58 g/mol
LogP4.40
Rot. Bonds8

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

N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205540) has the molecular formula C25H27FN4O4S and a molecular weight of 498.58 g/mol. Its IUPAC name is N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205540
Molecular FormulaC25H27FN4O4S
Molecular Weight498.58 g/mol
Exact Mass498.17
IUPAC NameN'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCC(C)(C)NC(=O)C(c1ccc(O)cc1)N(C(=O)CCC(=O)Nc1nccs1)c1cccc(F)c1
InChIInChI=1S/C25H27FN4O4S/c1-25(2,3)29-23(34)22(16-7-9-19(31)10-8-16)30(18-6-4-5-17(26)15-18)21(33)12-11-20(32)28-24-27-13-14-35-24/h4-10,13-15,22,31H,11-12H2,1-3H3,(H,29,34)(H,27,28,32)
InChIKeyNWKBMFTVUPVSED-UHFFFAOYSA-N
XLogP4.40
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(3-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
CID 3205494
N'-(2-methoxyethyl)-N'-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
CID 3205555
N-[(4-Methoxy-benzylcarbamoyl)-methyl]-N'-thiazol-2-yl-N-m-tolyl-succinamide
CID 3205318
N-(4-Ethoxy-phenyl)-N-[(4-methoxy-benzylcarbamoyl)-methyl]-N'-thiazol-2-yl-succinamide
CID 3205331
N-[(4-Fluoro-benzylcarbamoyl)-methyl]-N-(2-methoxy-phenyl)-N'-thiazol-2-yl-succinamide
CID 3205355
N-(4-Methoxy-phenyl)-N-(phenethylcarbamoyl-methyl)-N'-thiazol-2-yl-succinamide
CID 3205265
N-[(4-Methoxy-benzylcarbamoyl)-methyl]-N'-thiazol-2-yl-N-p-tolyl-succinamide
CID 3205319
N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(4-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
CID 3205495
N-Benzyl-N-[tert-butylcarbamoyl-(4-hydroxy-phenyl)-methyl]-N'-thiazol-2-yl-succinamide
CID 3205496

Frequently Asked Questions

What is the IUPAC name of N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide (CID 3205540) is N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide is CC(C)(C)NC(=O)C(c1ccc(O)cc1)N(C(=O)CCC(=O)Nc1nccs1)c1cccc(F)c1.
What is the InChIKey of N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is NWKBMFTVUPVSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O4S/c1-25(2,3)29-23(34)22(16-7-9-19(31)10-8-16)30(18-6-4-5-17(26)15-18)21(33)12-11-20(32)28-24-27-13-14-35-24/h4-10,13-15,22,31H,11-12H2,1-3H3,(H,29,34)(H,27,28,32).
What are the key properties of N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide?
N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 498.58 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).