5-[[2-[(3S)-3-aminopiperidin-1-yl]-3-chloro-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C16H15ClF3N3O2S — CID 87386560

IUPAC5-[[2-[(3S)-3-aminopiperidin-1-yl]-3-chloro-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESN[C@H]1CCCN(c2c(Cl)cc(C(F)(F)F)cc2C=C2SC(=O)NC2=O)C1
InChIInChI=1S/C16H15ClF3N3O2S/c17-11-6-9(16(18,19)20)4-8(5-12-14(24)22-15(25)26-12)13(11)23-3-1-2-10(21)7-23/h4-6,10H,1-3,7,21H2,(H,22,24,25)/t10-/m0/s1
InChIKeyUXHVFDZYEHJJKH-JTQLQIEISA-N
MW405.83 g/mol
LogP3.61
Rot. Bonds2

About 5-[[2-[(3S)-3-aminopiperidin-1-yl]-3-chloro-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[2-[(3S)-3-aminopiperidin-1-yl]-3-chloro-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 87386560) has the molecular formula C16H15ClF3N3O2S and a molecular weight of 405.83 g/mol. Its IUPAC name is 5-[[2-[(3S)-3-aminopiperidin-1-yl]-3-chloro-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[2-[(3S)-3-aminopiperidin-1-yl]-3-chloro-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID87386560
Molecular FormulaC16H15ClF3N3O2S
Molecular Weight405.83 g/mol
Exact Mass405.05
IUPAC Name5-[[2-[(3S)-3-aminopiperidin-1-yl]-3-chloro-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESN[C@H]1CCCN(c2c(Cl)cc(C(F)(F)F)cc2C=C2SC(=O)NC2=O)C1
InChIInChI=1S/C16H15ClF3N3O2S/c17-11-6-9(16(18,19)20)4-8(5-12-14(24)22-15(25)26-12)13(11)23-3-1-2-10(21)7-23/h4-6,10H,1-3,7,21H2,(H,22,24,25)/t10-/m0/s1
InChIKeyUXHVFDZYEHJJKH-JTQLQIEISA-N
XLogP3.61
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.83
LogP ≤ 53.61
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(3S)-3-aminopiperidin-1-yl]-3-chloro-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[2-[(3S)-3-aminopiperidin-1-yl]-3-chloro-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 87386560) is 5-[[2-[(3S)-3-aminopiperidin-1-yl]-3-chloro-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[2-[(3S)-3-aminopiperidin-1-yl]-3-chloro-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[2-[(3S)-3-aminopiperidin-1-yl]-3-chloro-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is N[C@H]1CCCN(c2c(Cl)cc(C(F)(F)F)cc2C=C2SC(=O)NC2=O)C1.
What is the InChIKey of 5-[[2-[(3S)-3-aminopiperidin-1-yl]-3-chloro-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is UXHVFDZYEHJJKH-JTQLQIEISA-N. The full InChI is InChI=1S/C16H15ClF3N3O2S/c17-11-6-9(16(18,19)20)4-8(5-12-14(24)22-15(25)26-12)13(11)23-3-1-2-10(21)7-23/h4-6,10H,1-3,7,21H2,(H,22,24,25)/t10-/m0/s1.
What are the key properties of 5-[[2-[(3S)-3-aminopiperidin-1-yl]-3-chloro-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[2-[(3S)-3-aminopiperidin-1-yl]-3-chloro-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 405.83 g/mol, XLogP of 3.61, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(3S)-3-aminopiperidin-1-yl]-3-chloro-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 87386560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).