N'-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]thiomorpholine-4-carboximidamide

C18H26FN5OS — CID 111072399

IUPACN'-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]thiomorpholine-4-carboximidamide
SMILESN/C(=N\CCC(=O)N1CCN(c2ccc(F)cc2)CC1)N1CCSCC1
InChIInChI=1S/C18H26FN5OS/c19-15-1-3-16(4-2-15)22-7-9-23(10-8-22)17(25)5-6-21-18(20)24-11-13-26-14-12-24/h1-4H,5-14H2,(H2,20,21)
InChIKeyDFBIAFWZWMLJCD-UHFFFAOYSA-N
MW379.51 g/mol
LogP1.23
Rot. Bonds4

About N'-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]thiomorpholine-4-carboximidamide

N'-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]thiomorpholine-4-carboximidamide (PubChem CID 111072399) has the molecular formula C18H26FN5OS and a molecular weight of 379.51 g/mol. Its IUPAC name is N'-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]thiomorpholine-4-carboximidamide
PubChem CID111072399
Molecular FormulaC18H26FN5OS
Molecular Weight379.51 g/mol
Exact Mass379.18
IUPAC NameN'-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]thiomorpholine-4-carboximidamide
SMILESN/C(=N\CCC(=O)N1CCN(c2ccc(F)cc2)CC1)N1CCSCC1
InChIInChI=1S/C18H26FN5OS/c19-15-1-3-16(4-2-15)22-7-9-23(10-8-22)17(25)5-6-21-18(20)24-11-13-26-14-12-24/h1-4H,5-14H2,(H2,20,21)
InChIKeyDFBIAFWZWMLJCD-UHFFFAOYSA-N
XLogP1.23
TPSA65.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(4-fluorophenyl)-N'-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide
CID 111092220
3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide
CID 111068257
4-(4-fluorophenyl)-N'-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
CID 111040310
N'-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111093183
propan-2-yl 3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]propanoate
CID 111037134
4-(4-fluorophenyl)-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111088954
3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-cyclohexylpropanamide
CID 111075503
N'-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111092213
tert-butyl 3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]propanoate;hydroiodide
CID 111804949
4-(4-fluorophenyl)-N'-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidamide
CID 111025571
N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide
CID 111092157
4-(4-fluorophenyl)-N'-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111025570

Frequently Asked Questions

What is the IUPAC name of N'-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N'-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]thiomorpholine-4-carboximidamide (CID 111072399) is N'-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N'-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]thiomorpholine-4-carboximidamide is N/C(=N\CCC(=O)N1CCN(c2ccc(F)cc2)CC1)N1CCSCC1.
What is the InChIKey of N'-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]thiomorpholine-4-carboximidamide?
The InChIKey is DFBIAFWZWMLJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN5OS/c19-15-1-3-16(4-2-15)22-7-9-23(10-8-22)17(25)5-6-21-18(20)24-11-13-26-14-12-24/h1-4H,5-14H2,(H2,20,21).
What are the key properties of N'-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]thiomorpholine-4-carboximidamide?
N'-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]thiomorpholine-4-carboximidamide has a molecular weight of 379.51 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 111072399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).