5-[2-(1-benzylpiperidin-4-yl)ethylimino]-4-ethyl-2-methyl-1,2,4-thiadiazolidin-3-one

C19H28N4OS — CID 10316494

IUPAC5-[2-(1-benzylpiperidin-4-yl)ethylimino]-4-ethyl-2-methyl-1,2,4-thiadiazolidin-3-one
SMILESCCn1c(=O)n(C)s/c1=N\CCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H28N4OS/c1-3-23-18(25-21(2)19(23)24)20-12-9-16-10-13-22(14-11-16)15-17-7-5-4-6-8-17/h4-8,16H,3,9-15H2,1-2H3/b20-18-
InChIKeyXWIRRJCYPXRQNW-ZZEZOPTASA-N
MW360.53 g/mol
LogP2.47
Rot. Bonds6

About 5-[2-(1-benzylpiperidin-4-yl)ethylimino]-4-ethyl-2-methyl-1,2,4-thiadiazolidin-3-one

5-[2-(1-benzylpiperidin-4-yl)ethylimino]-4-ethyl-2-methyl-1,2,4-thiadiazolidin-3-one (PubChem CID 10316494) has the molecular formula C19H28N4OS and a molecular weight of 360.53 g/mol. Its IUPAC name is 5-[2-(1-benzylpiperidin-4-yl)ethylimino]-4-ethyl-2-methyl-1,2,4-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-(1-benzylpiperidin-4-yl)ethylimino]-4-ethyl-2-methyl-1,2,4-thiadiazolidin-3-one
PubChem CID10316494
Molecular FormulaC19H28N4OS
Molecular Weight360.53 g/mol
Exact Mass360.20
IUPAC Name5-[2-(1-benzylpiperidin-4-yl)ethylimino]-4-ethyl-2-methyl-1,2,4-thiadiazolidin-3-one
SMILESCCn1c(=O)n(C)s/c1=N\CCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H28N4OS/c1-3-23-18(25-21(2)19(23)24)20-12-9-16-10-13-22(14-11-16)15-17-7-5-4-6-8-17/h4-8,16H,3,9-15H2,1-2H3/b20-18-
InChIKeyXWIRRJCYPXRQNW-ZZEZOPTASA-N
XLogP2.47
TPSA42.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.53
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_N_5A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-benzylpiperidin-4-yl)ethylimino]-4-ethyl-2-methyl-1,2,4-thiadiazolidin-3-one?
The IUPAC name of 5-[2-(1-benzylpiperidin-4-yl)ethylimino]-4-ethyl-2-methyl-1,2,4-thiadiazolidin-3-one (CID 10316494) is 5-[2-(1-benzylpiperidin-4-yl)ethylimino]-4-ethyl-2-methyl-1,2,4-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-(1-benzylpiperidin-4-yl)ethylimino]-4-ethyl-2-methyl-1,2,4-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-(1-benzylpiperidin-4-yl)ethylimino]-4-ethyl-2-methyl-1,2,4-thiadiazolidin-3-one is CCn1c(=O)n(C)s/c1=N\CCC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 5-[2-(1-benzylpiperidin-4-yl)ethylimino]-4-ethyl-2-methyl-1,2,4-thiadiazolidin-3-one?
The InChIKey is XWIRRJCYPXRQNW-ZZEZOPTASA-N. The full InChI is InChI=1S/C19H28N4OS/c1-3-23-18(25-21(2)19(23)24)20-12-9-16-10-13-22(14-11-16)15-17-7-5-4-6-8-17/h4-8,16H,3,9-15H2,1-2H3/b20-18-.
What are the key properties of 5-[2-(1-benzylpiperidin-4-yl)ethylimino]-4-ethyl-2-methyl-1,2,4-thiadiazolidin-3-one?
5-[2-(1-benzylpiperidin-4-yl)ethylimino]-4-ethyl-2-methyl-1,2,4-thiadiazolidin-3-one has a molecular weight of 360.53 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-benzylpiperidin-4-yl)ethylimino]-4-ethyl-2-methyl-1,2,4-thiadiazolidin-3-one is sourced from PubChem (CID 10316494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).