4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-N,N-diethylpiperazine-1-carboxamide

C19H28N4O4S — CID 34220448

IUPAC4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-N,N-diethylpiperazine-1-carboxamide
SMILESCCN(CC)C(=O)N1CCN(C(=O)c2cccc(N3CCCS3(=O)=O)c2)CC1
InChIInChI=1S/C19H28N4O4S/c1-3-20(4-2)19(25)22-12-10-21(11-13-22)18(24)16-7-5-8-17(15-16)23-9-6-14-28(23,26)27/h5,7-8,15H,3-4,6,9-14H2,1-2H3
InChIKeyVUCAPUJYKAJVGE-UHFFFAOYSA-N
MW408.52 g/mol
LogP1.45
Rot. Bonds4

About 4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-N,N-diethylpiperazine-1-carboxamide

4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-N,N-diethylpiperazine-1-carboxamide (PubChem CID 34220448) has the molecular formula C19H28N4O4S and a molecular weight of 408.52 g/mol. Its IUPAC name is 4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-N,N-diethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-N,N-diethylpiperazine-1-carboxamide
PubChem CID34220448
Molecular FormulaC19H28N4O4S
Molecular Weight408.52 g/mol
Exact Mass408.18
IUPAC Name4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-N,N-diethylpiperazine-1-carboxamide
SMILESCCN(CC)C(=O)N1CCN(C(=O)c2cccc(N3CCCS3(=O)=O)c2)CC1
InChIInChI=1S/C19H28N4O4S/c1-3-20(4-2)19(25)22-12-10-21(11-13-22)18(24)16-7-5-8-17(15-16)23-9-6-14-28(23,26)27/h5,7-8,15H,3-4,6,9-14H2,1-2H3
InChIKeyVUCAPUJYKAJVGE-UHFFFAOYSA-N
XLogP1.45
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[3-(1,1-dioxothiazinan-2-yl)benzoyl]piperazine-1-carboxylate
CID 7685998
[4-(1-aminoethyl)piperidin-1-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone
CID 119520117
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-ethyl-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 95286048
(4-cyclopentylpiperazin-1-yl)-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone
CID 128926995
[3-(1,1-dioxothiazinan-2-yl)phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 7659007
[4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 55587048
[3-(1,1-dioxothiazinan-2-yl)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 7686080
[3-(1,1-dioxothiazinan-2-yl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 7499097
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone
CID 120655887
1-[3-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-4-carboxamide
CID 7686132
[2-(aminomethyl)pyrrolidin-1-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone;hydrochloride
CID 119633878
[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone
CID 92893031

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-N,N-diethylpiperazine-1-carboxamide?
The IUPAC name of 4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-N,N-diethylpiperazine-1-carboxamide (CID 34220448) is 4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-N,N-diethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-N,N-diethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-N,N-diethylpiperazine-1-carboxamide is CCN(CC)C(=O)N1CCN(C(=O)c2cccc(N3CCCS3(=O)=O)c2)CC1.
What is the InChIKey of 4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-N,N-diethylpiperazine-1-carboxamide?
The InChIKey is VUCAPUJYKAJVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4S/c1-3-20(4-2)19(25)22-12-10-21(11-13-22)18(24)16-7-5-8-17(15-16)23-9-6-14-28(23,26)27/h5,7-8,15H,3-4,6,9-14H2,1-2H3.
What are the key properties of 4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-N,N-diethylpiperazine-1-carboxamide?
4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-N,N-diethylpiperazine-1-carboxamide has a molecular weight of 408.52 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-N,N-diethylpiperazine-1-carboxamide is sourced from PubChem (CID 34220448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).