4-(2,5-difluorophenyl)-N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide

C22H29F2N5OS — CID 109450457

IUPAC4-(2,5-difluorophenyl)-N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide
SMILESC/N=C(\NCC(c1cccs1)N1CCOCC1)N1CCN(c2cc(F)ccc2F)CC1
InChIInChI=1S/C22H29F2N5OS/c1-25-22(26-16-20(21-3-2-14-31-21)28-10-12-30-13-11-28)29-8-6-27(7-9-29)19-15-17(23)4-5-18(19)24/h2-5,14-15,20H,6-13,16H2,1H3,(H,25,26)
InChIKeyVJPQUVPBQLUIBZ-UHFFFAOYSA-N
MW449.57 g/mol
LogP2.80
Rot. Bonds5

About 4-(2,5-difluorophenyl)-N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide

4-(2,5-difluorophenyl)-N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide (PubChem CID 109450457) has the molecular formula C22H29F2N5OS and a molecular weight of 449.57 g/mol. Its IUPAC name is 4-(2,5-difluorophenyl)-N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(2,5-difluorophenyl)-N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide
PubChem CID109450457
Molecular FormulaC22H29F2N5OS
Molecular Weight449.57 g/mol
Exact Mass449.21
IUPAC Name4-(2,5-difluorophenyl)-N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide
SMILESC/N=C(\NCC(c1cccs1)N1CCOCC1)N1CCN(c2cc(F)ccc2F)CC1
InChIInChI=1S/C22H29F2N5OS/c1-25-22(26-16-20(21-3-2-14-31-21)28-10-12-30-13-11-28)29-8-6-27(7-9-29)19-15-17(23)4-5-18(19)24/h2-5,14-15,20H,6-13,16H2,1H3,(H,25,26)
InChIKeyVJPQUVPBQLUIBZ-UHFFFAOYSA-N
XLogP2.80
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 52.80
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-fluorophenyl)-N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide
CID 111148159
N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)pyrrolidine-1-carboximidamide
CID 110933601
N'-(2,5-difluorophenyl)-N-[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]oxamide
CID 30835121
N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109441687
N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207552
1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111284185
4-(2,5-difluorophenyl)-N'-methyl-N-[2-(3-methylmorpholin-4-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 109450574
1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283893
2,5-difluoro-N-[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]benzenesulfonamide
CID 30835869
N-[3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 109451318
N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]oxamide
CID 30835087
4-(2,5-difluorophenyl)-N'-methyl-N-prop-2-ynylpiperazine-1-carboximidamide
CID 109450655

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluorophenyl)-N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide?
The IUPAC name of 4-(2,5-difluorophenyl)-N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide (CID 109450457) is 4-(2,5-difluorophenyl)-N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide.
What is the SMILES notation for 4-(2,5-difluorophenyl)-N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide?
The canonical SMILES for 4-(2,5-difluorophenyl)-N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide is C/N=C(\NCC(c1cccs1)N1CCOCC1)N1CCN(c2cc(F)ccc2F)CC1.
What is the InChIKey of 4-(2,5-difluorophenyl)-N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide?
The InChIKey is VJPQUVPBQLUIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2N5OS/c1-25-22(26-16-20(21-3-2-14-31-21)28-10-12-30-13-11-28)29-8-6-27(7-9-29)19-15-17(23)4-5-18(19)24/h2-5,14-15,20H,6-13,16H2,1H3,(H,25,26).
What are the key properties of 4-(2,5-difluorophenyl)-N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide?
4-(2,5-difluorophenyl)-N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide has a molecular weight of 449.57 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-difluorophenyl)-N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide is sourced from PubChem (CID 109450457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).