5-[[3-chloro-2-[3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C21H28ClN3O2S — CID 75081681

IUPAC5-[[3-chloro-2-[3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCCN(CCC)C1CCCN(c2c(Cl)cccc2C=C2SC(=O)NC2=O)C1
InChIInChI=1S/C21H28ClN3O2S/c1-3-10-24(11-4-2)16-8-6-12-25(14-16)19-15(7-5-9-17(19)22)13-18-20(26)23-21(27)28-18/h5,7,9,13,16H,3-4,6,8,10-12,14H2,1-2H3,(H,23,26,27)
InChIKeySTVUNYMVAGCJLS-UHFFFAOYSA-N
MW421.99 g/mol
LogP4.75
Rot. Bonds7

About 5-[[3-chloro-2-[3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[3-chloro-2-[3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 75081681) has the molecular formula C21H28ClN3O2S and a molecular weight of 421.99 g/mol. Its IUPAC name is 5-[[3-chloro-2-[3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[3-chloro-2-[3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID75081681
Molecular FormulaC21H28ClN3O2S
Molecular Weight421.99 g/mol
Exact Mass421.16
IUPAC Name5-[[3-chloro-2-[3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCCN(CCC)C1CCCN(c2c(Cl)cccc2C=C2SC(=O)NC2=O)C1
InChIInChI=1S/C21H28ClN3O2S/c1-3-10-24(11-4-2)16-8-6-12-25(14-16)19-15(7-5-9-17(19)22)13-18-20(26)23-21(27)28-18/h5,7,9,13,16H,3-4,6,8,10-12,14H2,1-2H3,(H,23,26,27)
InChIKeySTVUNYMVAGCJLS-UHFFFAOYSA-N
XLogP4.75
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.99
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[3-chloro-2-[3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87262385
(5Z)-5-[[2-[(3R)-3-aminopiperidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[3-chloro-2-[(3R)-3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;propanal
CID 159066070
(5Z)-5-[[2-[(3R)-3-(butylamino)piperidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 143920385
(5Z)-5-[[3-chloro-2-[(3R)-3-[2-(methylamino)ethylamino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 44609481
5-[[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 90763012
(5Z)-5-[[2-(3-amino-4-methylpiperidin-1-yl)-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 44609484
tert-butyl N-[(3R)-1-[2-chloro-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 123966464
N-[(3S)-1-[2-chloro-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-2-(dimethylamino)acetamide
CID 123313798
5-[(3-chloro-2-piperazin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 76782327
(5Z)-5-[[3-cyclobutyloxy-2-[(3R)-3-methylpiperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 143920451
N-[(3S)-1-[2-chloro-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-1-methyl-4,5-dihydroimidazole-2-carboxamide
CID 89110204
N-[(3S)-1-[2-chloro-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-2-pyridin-4-ylacetamide
CID 44610100

Frequently Asked Questions

What is the IUPAC name of 5-[[3-chloro-2-[3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[3-chloro-2-[3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 75081681) is 5-[[3-chloro-2-[3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[3-chloro-2-[3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[3-chloro-2-[3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CCCN(CCC)C1CCCN(c2c(Cl)cccc2C=C2SC(=O)NC2=O)C1.
What is the InChIKey of 5-[[3-chloro-2-[3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is STVUNYMVAGCJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O2S/c1-3-10-24(11-4-2)16-8-6-12-25(14-16)19-15(7-5-9-17(19)22)13-18-20(26)23-21(27)28-18/h5,7,9,13,16H,3-4,6,8,10-12,14H2,1-2H3,(H,23,26,27).
What are the key properties of 5-[[3-chloro-2-[3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[3-chloro-2-[3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 421.99 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-chloro-2-[3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 75081681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).