2-phenylsulfanylethyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride

C21H24ClFN4O2S — CID 67569240

IUPAC2-phenylsulfanylethyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride
SMILESCl.NC1=NC2(CCN(C(=O)OCCSc3ccccc3)CC2)Nc2cccc(F)c21
InChIInChI=1S/C21H23FN4O2S.ClH/c22-16-7-4-8-17-18(16)19(23)25-21(24-17)9-11-26(12-10-21)20(27)28-13-14-29-15-5-2-1-3-6-15;/h1-8,24H,9-14H2,(H2,23,25);1H
InChIKeyQXCZKYWJIBYSIY-UHFFFAOYSA-N
MW450.97 g/mol
LogP4.10
Rot. Bonds4

About 2-phenylsulfanylethyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride

2-phenylsulfanylethyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride (PubChem CID 67569240) has the molecular formula C21H24ClFN4O2S and a molecular weight of 450.97 g/mol. Its IUPAC name is 2-phenylsulfanylethyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride.

Molecular Properties

Compound Name2-phenylsulfanylethyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride
PubChem CID67569240
Molecular FormulaC21H24ClFN4O2S
Molecular Weight450.97 g/mol
Exact Mass450.13
IUPAC Name2-phenylsulfanylethyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride
SMILESCl.NC1=NC2(CCN(C(=O)OCCSc3ccccc3)CC2)Nc2cccc(F)c21
InChIInChI=1S/C21H23FN4O2S.ClH/c22-16-7-4-8-17-18(16)19(23)25-21(24-17)9-11-26(12-10-21)20(27)28-13-14-29-15-5-2-1-3-6-15;/h1-8,24H,9-14H2,(H2,23,25);1H
InChIKeyQXCZKYWJIBYSIY-UHFFFAOYSA-N
XLogP4.10
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfanylethyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride
CID 67569242
but-3-ynyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate
CID 21192779
3-methylsulfonylpropyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate
CID 21192853
2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride
CID 67568299
cyclopentyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride
CID 139816082
S-ethyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbothioate;hydrochloride
CID 142634783
cyclobutyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate
CID 54165508
ethyl 4-amino-5,7-difluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride
CID 67568850
(5-bromo-2-methoxyphenyl)methyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride
CID 67569897
(4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-yl)-(3,4-dichlorophenyl)methanone
CID 21192876
(4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-yl)-(5-ethylthiophen-2-yl)methanone
CID 21192806
4-(4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbonyl)-N-(2-hydroxyphenyl)benzamide
CID 54170243

Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanylethyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride?
The IUPAC name of 2-phenylsulfanylethyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride (CID 67569240) is 2-phenylsulfanylethyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride.
What is the SMILES notation for 2-phenylsulfanylethyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride?
The canonical SMILES for 2-phenylsulfanylethyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride is Cl.NC1=NC2(CCN(C(=O)OCCSc3ccccc3)CC2)Nc2cccc(F)c21.
What is the InChIKey of 2-phenylsulfanylethyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride?
The InChIKey is QXCZKYWJIBYSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2S.ClH/c22-16-7-4-8-17-18(16)19(23)25-21(24-17)9-11-26(12-10-21)20(27)28-13-14-29-15-5-2-1-3-6-15;/h1-8,24H,9-14H2,(H2,23,25);1H.
What are the key properties of 2-phenylsulfanylethyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride?
2-phenylsulfanylethyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride has a molecular weight of 450.97 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanylethyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride is sourced from PubChem (CID 67569240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).