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

C21H27FN4O5S — CID 647693

IUPACN'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCOCCNC(=O)C(c1ccc(F)cc1)N(CCOC)C(=O)CCC(=O)Nc1nccs1
InChIInChI=1S/C21H27FN4O5S/c1-30-12-9-23-20(29)19(15-3-5-16(22)6-4-15)26(11-13-31-2)18(28)8-7-17(27)25-21-24-10-14-32-21/h3-6,10,14,19H,7-9,11-13H2,1-2H3,(H,23,29)(H,24,25,27)
InChIKeyDORXNFWZPTYMBY-UHFFFAOYSA-N
MW466.54 g/mol
LogP1.98
Rot. Bonds13

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

N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 647693) has the molecular formula C21H27FN4O5S and a molecular weight of 466.54 g/mol. Its IUPAC name is N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID647693
Molecular FormulaC21H27FN4O5S
Molecular Weight466.54 g/mol
Exact Mass466.17
IUPAC NameN'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCOCCNC(=O)C(c1ccc(F)cc1)N(CCOC)C(=O)CCC(=O)Nc1nccs1
InChIInChI=1S/C21H27FN4O5S/c1-30-12-9-23-20(29)19(15-3-5-16(22)6-4-15)26(11-13-31-2)18(28)8-7-17(27)25-21-24-10-14-32-21/h3-6,10,14,19H,7-9,11-13H2,1-2H3,(H,23,29)(H,24,25,27)
InChIKeyDORXNFWZPTYMBY-UHFFFAOYSA-N
XLogP1.98
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide (CID 647693) is N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide is COCCNC(=O)C(c1ccc(F)cc1)N(CCOC)C(=O)CCC(=O)Nc1nccs1.
What is the InChIKey of N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is DORXNFWZPTYMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O5S/c1-30-12-9-23-20(29)19(15-3-5-16(22)6-4-15)26(11-13-31-2)18(28)8-7-17(27)25-21-24-10-14-32-21/h3-6,10,14,19H,7-9,11-13H2,1-2H3,(H,23,29)(H,24,25,27).
What are the key properties of N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide?
N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 466.54 g/mol, XLogP of 1.98, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 647693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).