N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide

C22H28N4O4S — CID 3205396

IUPACN'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCCOc1ccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2nccs2)cc1
InChIInChI=1S/C22H28N4O4S/c1-2-30-18-9-7-17(8-10-18)26(15-20(28)24-16-5-3-4-6-16)21(29)12-11-19(27)25-22-23-13-14-31-22/h7-10,13-14,16H,2-6,11-12,15H2,1H3,(H,24,28)(H,23,25,27)
InChIKeyWVKGFRABIFGANZ-UHFFFAOYSA-N
MW444.56 g/mol
LogP3.35
Rot. Bonds10

About N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide

N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205396) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205396
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC NameN'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCCOc1ccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2nccs2)cc1
InChIInChI=1S/C22H28N4O4S/c1-2-30-18-9-7-17(8-10-18)26(15-20(28)24-16-5-3-4-6-16)21(29)12-11-19(27)25-22-23-13-14-31-22/h7-10,13-14,16H,2-6,11-12,15H2,1H3,(H,24,28)(H,23,25,27)
InChIKeyWVKGFRABIFGANZ-UHFFFAOYSA-N
XLogP3.35
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide (CID 3205396) is N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide is CCOc1ccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2nccs2)cc1.
What is the InChIKey of N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is WVKGFRABIFGANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-2-30-18-9-7-17(8-10-18)26(15-20(28)24-16-5-3-4-6-16)21(29)12-11-19(27)25-22-23-13-14-31-22/h7-10,13-14,16H,2-6,11-12,15H2,1H3,(H,24,28)(H,23,25,27).
What are the key properties of N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 444.56 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).