1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine

C20H28FN5OS — CID 111774758

IUPAC1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
SMILESC/N=C(\NCc1sc(C)nc1C)NCC(c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C20H28FN5OS/c1-14-19(28-15(2)25-14)13-24-20(22-3)23-12-18(26-8-10-27-11-9-26)16-4-6-17(21)7-5-16/h4-7,18H,8-13H2,1-3H3,(H2,22,23,24)
InChIKeyRGYQUDCGTDTYHR-UHFFFAOYSA-N
MW405.54 g/mol
LogP2.64
Rot. Bonds6

About 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine

1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine (PubChem CID 111774758) has the molecular formula C20H28FN5OS and a molecular weight of 405.54 g/mol. Its IUPAC name is 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
PubChem CID111774758
Molecular FormulaC20H28FN5OS
Molecular Weight405.54 g/mol
Exact Mass405.20
IUPAC Name1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
SMILESC/N=C(\NCc1sc(C)nc1C)NCC(c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C20H28FN5OS/c1-14-19(28-15(2)25-14)13-24-20(22-3)23-12-18(26-8-10-27-11-9-26)16-4-6-17(21)7-5-16/h4-7,18H,8-13H2,1-3H3,(H2,22,23,24)
InChIKeyRGYQUDCGTDTYHR-UHFFFAOYSA-N
XLogP2.64
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 52.64
H-Bond Donors ≤ 52
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

1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178386
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine
CID 111964805
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111311843
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111311960
1-[2-(4-fluorophenyl)-2-methoxyethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111713952
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111515169
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978527
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111311697
1-(cyclopropylmethyl)-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111311739
1-butan-2-yl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 110945054
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111311744
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111312334

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
The IUPAC name of 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine (CID 111774758) is 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine.
What is the SMILES notation for 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
The canonical SMILES for 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine is C/N=C(\NCc1sc(C)nc1C)NCC(c1ccc(F)cc1)N1CCOCC1.
What is the InChIKey of 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
The InChIKey is RGYQUDCGTDTYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN5OS/c1-14-19(28-15(2)25-14)13-24-20(22-3)23-12-18(26-8-10-27-11-9-26)16-4-6-17(21)7-5-16/h4-7,18H,8-13H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine has a molecular weight of 405.54 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine is sourced from PubChem (CID 111774758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).