(5Z)-5-[[2-[(3R)-3-(butylamino)piperidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione

C19H24ClN3O2S — CID 143920385

IUPAC(5Z)-5-[[2-[(3R)-3-(butylamino)piperidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCCCN[C@@H]1CCCN(c2c(Cl)cccc2/C=C2\SC(=O)NC2=O)C1
InChIInChI=1S/C19H24ClN3O2S/c1-2-3-9-21-14-7-5-10-23(12-14)17-13(6-4-8-15(17)20)11-16-18(24)22-19(25)26-16/h4,6,8,11,14,21H,2-3,5,7,9-10,12H2,1H3,(H,22,24,25)/b16-11-/t14-/m1/s1
InChIKeySUKWCEIHXRPBAE-VQCBNXJZSA-N
MW393.94 g/mol
LogP4.02
Rot. Bonds6

About (5Z)-5-[[2-[(3R)-3-(butylamino)piperidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2-[(3R)-3-(butylamino)piperidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 143920385) has the molecular formula C19H24ClN3O2S and a molecular weight of 393.94 g/mol. Its IUPAC name is (5Z)-5-[[2-[(3R)-3-(butylamino)piperidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-[(3R)-3-(butylamino)piperidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID143920385
Molecular FormulaC19H24ClN3O2S
Molecular Weight393.94 g/mol
Exact Mass393.13
IUPAC Name(5Z)-5-[[2-[(3R)-3-(butylamino)piperidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCCCN[C@@H]1CCCN(c2c(Cl)cccc2/C=C2\SC(=O)NC2=O)C1
InChIInChI=1S/C19H24ClN3O2S/c1-2-3-9-21-14-7-5-10-23(12-14)17-13(6-4-8-15(17)20)11-16-18(24)22-19(25)26-16/h4,6,8,11,14,21H,2-3,5,7,9-10,12H2,1H3,(H,22,24,25)/b16-11-/t14-/m1/s1
InChIKeySUKWCEIHXRPBAE-VQCBNXJZSA-N
XLogP4.02
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.94
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(3R)-3-[2-(methylamino)ethylamino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 44609481
(5Z)-5-[[3-chloro-2-[3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87262385
5-[[3-chloro-2-[3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75081681
5-[[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 90763012
N-[(3S)-1-[2-chloro-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-2-(dimethylamino)acetamide
CID 123313798
(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-(3-amino-4-methylpiperidin-1-yl)-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 44609484
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
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
5-[(3-chloro-2-piperazin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 76782327
tert-butyl N-[1-[2-chloro-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]-4-hydroxypiperidin-3-yl]carbamate
CID 140567657
(5Z)-5-[[3-methoxy-2-[(3S)-3-[3-(5-methyl-1,3-dioxo-4,5-dihydroisoindol-2-yl)propylamino]pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 89110304

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[(3R)-3-(butylamino)piperidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[(3R)-3-(butylamino)piperidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 143920385) is (5Z)-5-[[2-[(3R)-3-(butylamino)piperidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[(3R)-3-(butylamino)piperidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[(3R)-3-(butylamino)piperidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione is CCCCN[C@@H]1CCCN(c2c(Cl)cccc2/C=C2\SC(=O)NC2=O)C1.
What is the InChIKey of (5Z)-5-[[2-[(3R)-3-(butylamino)piperidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is SUKWCEIHXRPBAE-VQCBNXJZSA-N. The full InChI is InChI=1S/C19H24ClN3O2S/c1-2-3-9-21-14-7-5-10-23(12-14)17-13(6-4-8-15(17)20)11-16-18(24)22-19(25)26-16/h4,6,8,11,14,21H,2-3,5,7,9-10,12H2,1H3,(H,22,24,25)/b16-11-/t14-/m1/s1.
What are the key properties of (5Z)-5-[[2-[(3R)-3-(butylamino)piperidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-[(3R)-3-(butylamino)piperidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 393.94 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[(3R)-3-(butylamino)piperidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 143920385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).