4-(2-fluorophenyl)-N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide

C22H30FN5OS — CID 111148159

IUPAC4-(2-fluorophenyl)-N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide
SMILESC/N=C(\NCC(c1cccs1)N1CCOCC1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H30FN5OS/c1-24-22(28-10-8-26(9-11-28)19-6-3-2-5-18(19)23)25-17-20(21-7-4-16-30-21)27-12-14-29-15-13-27/h2-7,16,20H,8-15,17H2,1H3,(H,24,25)
InChIKeyJRVAEDVRJULTIK-UHFFFAOYSA-N
MW431.58 g/mol
LogP2.66
Rot. Bonds5

About 4-(2-fluorophenyl)-N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide

4-(2-fluorophenyl)-N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide (PubChem CID 111148159) has the molecular formula C22H30FN5OS and a molecular weight of 431.58 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(2-fluorophenyl)-N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide
PubChem CID111148159
Molecular FormulaC22H30FN5OS
Molecular Weight431.58 g/mol
Exact Mass431.22
IUPAC Name4-(2-fluorophenyl)-N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide
SMILESC/N=C(\NCC(c1cccs1)N1CCOCC1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H30FN5OS/c1-24-22(28-10-8-26(9-11-28)19-6-3-2-5-18(19)23)25-17-20(21-7-4-16-30-21)27-12-14-29-15-13-27/h2-7,16,20H,8-15,17H2,1H3,(H,24,25)
InChIKeyJRVAEDVRJULTIK-UHFFFAOYSA-N
XLogP2.66
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2,5-difluorophenyl)-N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide
CID 109450457
N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)pyrrolidine-1-carboximidamide
CID 110933601
N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109441687
4-(2-fluorophenyl)-N'-methyl-N-[(2-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111148524
N'-(2-fluorophenyl)-N-[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]oxamide
CID 30835113
N'-(2-fluorophenyl)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)oxamide
CID 18589172
1-(2-fluorophenyl)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)pyrazole-3-carboxamide
CID 55650784
1-benzyl-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 110953884
1-tert-butyl-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 110966180
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111795328
N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207894
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 111778587

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide?
The IUPAC name of 4-(2-fluorophenyl)-N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide (CID 111148159) is 4-(2-fluorophenyl)-N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide.
What is the SMILES notation for 4-(2-fluorophenyl)-N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide?
The canonical SMILES for 4-(2-fluorophenyl)-N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide is C/N=C(\NCC(c1cccs1)N1CCOCC1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 4-(2-fluorophenyl)-N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide?
The InChIKey is JRVAEDVRJULTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5OS/c1-24-22(28-10-8-26(9-11-28)19-6-3-2-5-18(19)23)25-17-20(21-7-4-16-30-21)27-12-14-29-15-13-27/h2-7,16,20H,8-15,17H2,1H3,(H,24,25).
What are the key properties of 4-(2-fluorophenyl)-N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide?
4-(2-fluorophenyl)-N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide has a molecular weight of 431.58 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111148159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).