N-[2-(4-ethylpiperazin-1-yl)ethyl]-5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine

C18H25FN4O2S — CID 135735966

IUPACN-[2-(4-ethylpiperazin-1-yl)ethyl]-5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine
SMILESCCN1CCN(CC/N=C2\NS(=O)(=O)C(c3ccc(F)cc3)=C2C)CC1
InChIInChI=1S/C18H25FN4O2S/c1-3-22-10-12-23(13-11-22)9-8-20-18-14(2)17(26(24,25)21-18)15-4-6-16(19)7-5-15/h4-7H,3,8-13H2,1-2H3,(H,20,21)
InChIKeyGIOYDTQQVKFNOC-UHFFFAOYSA-N
MW380.49 g/mol
LogP1.53
Rot. Bonds5

About N-[2-(4-ethylpiperazin-1-yl)ethyl]-5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine

N-[2-(4-ethylpiperazin-1-yl)ethyl]-5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine (PubChem CID 135735966) has the molecular formula C18H25FN4O2S and a molecular weight of 380.49 g/mol. Its IUPAC name is N-[2-(4-ethylpiperazin-1-yl)ethyl]-5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine.

Molecular Properties

Compound NameN-[2-(4-ethylpiperazin-1-yl)ethyl]-5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine
PubChem CID135735966
Molecular FormulaC18H25FN4O2S
Molecular Weight380.49 g/mol
Exact Mass380.17
IUPAC NameN-[2-(4-ethylpiperazin-1-yl)ethyl]-5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine
SMILESCCN1CCN(CC/N=C2\NS(=O)(=O)C(c3ccc(F)cc3)=C2C)CC1
InChIInChI=1S/C18H25FN4O2S/c1-3-22-10-12-23(13-11-22)9-8-20-18-14(2)17(26(24,25)21-18)15-4-6-16(19)7-5-15/h4-7H,3,8-13H2,1-2H3,(H,20,21)
InChIKeyGIOYDTQQVKFNOC-UHFFFAOYSA-N
XLogP1.53
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethylpiperazin-1-yl)ethyl]-5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine?
The IUPAC name of N-[2-(4-ethylpiperazin-1-yl)ethyl]-5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine (CID 135735966) is N-[2-(4-ethylpiperazin-1-yl)ethyl]-5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine.
What is the SMILES notation for N-[2-(4-ethylpiperazin-1-yl)ethyl]-5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine?
The canonical SMILES for N-[2-(4-ethylpiperazin-1-yl)ethyl]-5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine is CCN1CCN(CC/N=C2\NS(=O)(=O)C(c3ccc(F)cc3)=C2C)CC1.
What is the InChIKey of N-[2-(4-ethylpiperazin-1-yl)ethyl]-5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine?
The InChIKey is GIOYDTQQVKFNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4O2S/c1-3-22-10-12-23(13-11-22)9-8-20-18-14(2)17(26(24,25)21-18)15-4-6-16(19)7-5-15/h4-7H,3,8-13H2,1-2H3,(H,20,21).
What are the key properties of N-[2-(4-ethylpiperazin-1-yl)ethyl]-5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine?
N-[2-(4-ethylpiperazin-1-yl)ethyl]-5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine has a molecular weight of 380.49 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethylpiperazin-1-yl)ethyl]-5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine is sourced from PubChem (CID 135735966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).