tert-butyl 4-[4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]-2-fluorophenyl]piperazine-1-carboxylate;hydroiodide

C21H33FIN5O2S — CID 111088428

IUPACtert-butyl 4-[4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]-2-fluorophenyl]piperazine-1-carboxylate;hydroiodide
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C/N=C(\N)N3CCSCC3)cc2F)CC1.I
InChIInChI=1S/C21H32FN5O2S.HI/c1-21(2,3)29-20(28)27-8-6-25(7-9-27)18-5-4-16(14-17(18)22)15-24-19(23)26-10-12-30-13-11-26;/h4-5,14H,6-13,15H2,1-3H3,(H2,23,24);1H
InChIKeyKEPLXQLWCPCWSK-UHFFFAOYSA-N
MW565.50 g/mol
LogP3.36
Rot. Bonds3

About tert-butyl 4-[4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]-2-fluorophenyl]piperazine-1-carboxylate;hydroiodide

tert-butyl 4-[4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]-2-fluorophenyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111088428) has the molecular formula C21H33FIN5O2S and a molecular weight of 565.50 g/mol. Its IUPAC name is tert-butyl 4-[4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]-2-fluorophenyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]-2-fluorophenyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111088428
Molecular FormulaC21H33FIN5O2S
Molecular Weight565.50 g/mol
Exact Mass565.14
IUPAC Nametert-butyl 4-[4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]-2-fluorophenyl]piperazine-1-carboxylate;hydroiodide
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C/N=C(\N)N3CCSCC3)cc2F)CC1.I
InChIInChI=1S/C21H32FN5O2S.HI/c1-21(2,3)29-20(28)27-8-6-25(7-9-27)18-5-4-16(14-17(18)22)15-24-19(23)26-10-12-30-13-11-26;/h4-5,14H,6-13,15H2,1-3H3,(H2,23,24);1H
InChIKeyKEPLXQLWCPCWSK-UHFFFAOYSA-N
XLogP3.36
TPSA74.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.50
LogP ≤ 53.36
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111038542
tert-butyl 4-[N'-[(3-fluorophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111044150
tert-butyl 4-[4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]-2-fluorophenyl]piperazine-1-carboxylate;hydroiodide
CID 110988263
tert-butyl 4-[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111042055
tert-butyl 4-[N'-[(4-methylsulfonylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111045093
tert-butyl 4-(2,4-difluoro-5-thiomorpholin-4-ylphenyl)piperazine-1-carboxylate
CID 146468049
tert-butyl 4-[4-(2-ethoxy-2-oxoethyl)-2-fluorophenyl]piperazine-1-carboxylate
CID 171598712
tert-butyl 4-[N'-[(3-chlorophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111024238
tert-butyl 4-[N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111064866
tert-butyl 4-[N'-[[3-[(dimethylamino)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111064481
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
N'-[(4-fluoro-3-methylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111038549

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]-2-fluorophenyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]-2-fluorophenyl]piperazine-1-carboxylate;hydroiodide (CID 111088428) is tert-butyl 4-[4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]-2-fluorophenyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]-2-fluorophenyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]-2-fluorophenyl]piperazine-1-carboxylate;hydroiodide is CC(C)(C)OC(=O)N1CCN(c2ccc(C/N=C(\N)N3CCSCC3)cc2F)CC1.I.
What is the InChIKey of tert-butyl 4-[4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]-2-fluorophenyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is KEPLXQLWCPCWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN5O2S.HI/c1-21(2,3)29-20(28)27-8-6-25(7-9-27)18-5-4-16(14-17(18)22)15-24-19(23)26-10-12-30-13-11-26;/h4-5,14H,6-13,15H2,1-3H3,(H2,23,24);1H.
What are the key properties of tert-butyl 4-[4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]-2-fluorophenyl]piperazine-1-carboxylate;hydroiodide?
tert-butyl 4-[4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]-2-fluorophenyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 565.50 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]-2-fluorophenyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111088428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).