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

C25H27FN4O4S — CID 3205539

IUPACN'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(2-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCC(C)(C)NC(=O)C(c1ccc(O)cc1)N(C(=O)CCC(=O)Nc1nccs1)c1ccccc1F
InChIInChI=1S/C25H27FN4O4S/c1-25(2,3)29-23(34)22(16-8-10-17(31)11-9-16)30(19-7-5-4-6-18(19)26)21(33)13-12-20(32)28-24-27-14-15-35-24/h4-11,14-15,22,31H,12-13H2,1-3H3,(H,29,34)(H,27,28,32)
InChIKeyOYFCVNVOPCIGJE-UHFFFAOYSA-N
MW498.58 g/mol
LogP4.40
Rot. Bonds8

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

N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(2-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205539) 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'-(2-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(2-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205539
Molecular FormulaC25H27FN4O4S
Molecular Weight498.58 g/mol
Exact Mass498.17
IUPAC NameN'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(2-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCC(C)(C)NC(=O)C(c1ccc(O)cc1)N(C(=O)CCC(=O)Nc1nccs1)c1ccccc1F
InChIInChI=1S/C25H27FN4O4S/c1-25(2,3)29-23(34)22(16-8-10-17(31)11-9-16)30(19-7-5-4-6-18(19)26)21(33)13-12-20(32)28-24-27-14-15-35-24/h4-11,14-15,22,31H,12-13H2,1-3H3,(H,29,34)(H,27,28,32)
InChIKeyOYFCVNVOPCIGJE-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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Frequently Asked Questions

What is the IUPAC name of N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(2-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(2-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide (CID 3205539) is N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(2-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(2-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(2-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide is CC(C)(C)NC(=O)C(c1ccc(O)cc1)N(C(=O)CCC(=O)Nc1nccs1)c1ccccc1F.
What is the InChIKey of N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(2-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is OYFCVNVOPCIGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O4S/c1-25(2,3)29-23(34)22(16-8-10-17(31)11-9-16)30(19-7-5-4-6-18(19)26)21(33)13-12-20(32)28-24-27-14-15-35-24/h4-11,14-15,22,31H,12-13H2,1-3H3,(H,29,34)(H,27,28,32).
What are the key properties of N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(2-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide?
N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(2-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'-(2-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).