N',N'-diethyl-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]pentanediamide

C21H31N3O3S — CID 56520484

IUPACN',N'-diethyl-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]pentanediamide
SMILESCCN(CC)C(=O)CCCC(=O)Nc1ccc(CC(=O)N2CCSCC2)cc1
InChIInChI=1S/C21H31N3O3S/c1-3-23(4-2)20(26)7-5-6-19(25)22-18-10-8-17(9-11-18)16-21(27)24-12-14-28-15-13-24/h8-11H,3-7,12-16H2,1-2H3,(H,22,25)
InChIKeyOTWDDUISRVTQBU-UHFFFAOYSA-N
MW405.56 g/mol
LogP2.78
Rot. Bonds9

About N',N'-diethyl-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]pentanediamide

N',N'-diethyl-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]pentanediamide (PubChem CID 56520484) has the molecular formula C21H31N3O3S and a molecular weight of 405.56 g/mol. Its IUPAC name is N',N'-diethyl-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]pentanediamide.

Molecular Properties

Compound NameN',N'-diethyl-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]pentanediamide
PubChem CID56520484
Molecular FormulaC21H31N3O3S
Molecular Weight405.56 g/mol
Exact Mass405.21
IUPAC NameN',N'-diethyl-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]pentanediamide
SMILESCCN(CC)C(=O)CCCC(=O)Nc1ccc(CC(=O)N2CCSCC2)cc1
InChIInChI=1S/C21H31N3O3S/c1-3-23(4-2)20(26)7-5-6-19(25)22-18-10-8-17(9-11-18)16-21(27)24-12-14-28-15-13-24/h8-11H,3-7,12-16H2,1-2H3,(H,22,25)
InChIKeyOTWDDUISRVTQBU-UHFFFAOYSA-N
XLogP2.78
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[5-(diethylamino)-5-oxopentanoyl]amino]benzoic acid
CID 119177704
1-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-3-pentylurea
CID 60611963
1-[(2S)-3-methylbutan-2-yl]-3-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]urea
CID 95157329
N-[4-[2-(diethylamino)-2-oxoethyl]phenyl]-5-methoxypentanamide
CID 86871795
N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-3-pyridin-2-ylpropanamide
CID 60610178
N-[4-(3,5-dioxohexyl)phenyl]-N',N'-diethylpentanediamide
CID 171556867
2-amino-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]pentanamide
CID 119310610
1-(4-methylcyclohexyl)-3-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]urea
CID 60612038
2-amino-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-2-phenylpropanamide
CID 120590930
4-amino-N-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]pentanamide
CID 120559975
3-bromo-2-hydroxy-5-methyl-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]benzamide
CID 56551508
N-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]pentanamide
CID 4558492

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]pentanediamide?
The IUPAC name of N',N'-diethyl-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]pentanediamide (CID 56520484) is N',N'-diethyl-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]pentanediamide.
What is the SMILES notation for N',N'-diethyl-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]pentanediamide?
The canonical SMILES for N',N'-diethyl-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]pentanediamide is CCN(CC)C(=O)CCCC(=O)Nc1ccc(CC(=O)N2CCSCC2)cc1.
What is the InChIKey of N',N'-diethyl-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]pentanediamide?
The InChIKey is OTWDDUISRVTQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3S/c1-3-23(4-2)20(26)7-5-6-19(25)22-18-10-8-17(9-11-18)16-21(27)24-12-14-28-15-13-24/h8-11H,3-7,12-16H2,1-2H3,(H,22,25).
What are the key properties of N',N'-diethyl-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]pentanediamide?
N',N'-diethyl-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]pentanediamide has a molecular weight of 405.56 g/mol, XLogP of 2.78, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]pentanediamide is sourced from PubChem (CID 56520484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).