N'-(4-fluorophenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide

C20H23FN4O4S — CID 646216

IUPACN'-(4-fluorophenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESO=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)cc1)NCC1CCCO1
InChIInChI=1S/C20H23FN4O4S/c21-14-3-5-15(6-4-14)25(13-18(27)23-12-16-2-1-10-29-16)19(28)8-7-17(26)24-20-22-9-11-30-20/h3-6,9,11,16H,1-2,7-8,10,12-13H2,(H,23,27)(H,22,24,26)
InChIKeyCCPWGOJODMWBNF-UHFFFAOYSA-N
MW434.49 g/mol
LogP2.33
Rot. Bonds9

About N'-(4-fluorophenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide

N'-(4-fluorophenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 646216) has the molecular formula C20H23FN4O4S and a molecular weight of 434.49 g/mol. Its IUPAC name is N'-(4-fluorophenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-(4-fluorophenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID646216
Molecular FormulaC20H23FN4O4S
Molecular Weight434.49 g/mol
Exact Mass434.14
IUPAC NameN'-(4-fluorophenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESO=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)cc1)NCC1CCCO1
InChIInChI=1S/C20H23FN4O4S/c21-14-3-5-15(6-4-14)25(13-18(27)23-12-16-2-1-10-29-16)19(28)8-7-17(26)24-20-22-9-11-30-20/h3-6,9,11,16H,1-2,7-8,10,12-13H2,(H,23,27)(H,22,24,26)
InChIKeyCCPWGOJODMWBNF-UHFFFAOYSA-N
XLogP2.33
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-(4-fluorophenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-(4-fluorophenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide (CID 646216) is N'-(4-fluorophenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-(4-fluorophenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-(4-fluorophenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide is O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)cc1)NCC1CCCO1.
What is the InChIKey of N'-(4-fluorophenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is CCPWGOJODMWBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O4S/c21-14-3-5-15(6-4-14)25(13-18(27)23-12-16-2-1-10-29-16)19(28)8-7-17(26)24-20-22-9-11-30-20/h3-6,9,11,16H,1-2,7-8,10,12-13H2,(H,23,27)(H,22,24,26).
What are the key properties of N'-(4-fluorophenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
N'-(4-fluorophenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 434.49 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-fluorophenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 646216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).