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

C19H23FN4O3S — CID 3205547

IUPACN'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)cc1
InChIInChI=1S/C19H23FN4O3S/c1-19(2,3)23-16(26)12-24(14-6-4-13(20)5-7-14)17(27)9-8-15(25)22-18-21-10-11-28-18/h4-7,10-11H,8-9,12H2,1-3H3,(H,23,26)(H,21,22,25)
InChIKeyPUHQMWXABCZWJC-UHFFFAOYSA-N
MW406.48 g/mol
LogP2.95
Rot. Bonds7

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

N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205547) has the molecular formula C19H23FN4O3S and a molecular weight of 406.48 g/mol. Its IUPAC name is N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205547
Molecular FormulaC19H23FN4O3S
Molecular Weight406.48 g/mol
Exact Mass406.15
IUPAC NameN'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)cc1
InChIInChI=1S/C19H23FN4O3S/c1-19(2,3)23-16(26)12-24(14-6-4-13(20)5-7-14)17(27)9-8-15(25)22-18-21-10-11-28-18/h4-7,10-11H,8-9,12H2,1-3H3,(H,23,26)(H,21,22,25)
InChIKeyPUHQMWXABCZWJC-UHFFFAOYSA-N
XLogP2.95
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide (CID 3205547) is N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide is CC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)cc1.
What is the InChIKey of N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is PUHQMWXABCZWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O3S/c1-19(2,3)23-16(26)12-24(14-6-4-13(20)5-7-14)17(27)9-8-15(25)22-18-21-10-11-28-18/h4-7,10-11H,8-9,12H2,1-3H3,(H,23,26)(H,21,22,25).
What are the key properties of N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide?
N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 406.48 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).