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

C16H22ClFN4O2S — CID 67569242

IUPAC2-methylsulfanylethyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride
SMILESCSCCOC(=O)N1CCC2(CC1)N=C(N)c1c(F)cccc1N2.Cl
InChIInChI=1S/C16H21FN4O2S.ClH/c1-24-10-9-23-15(22)21-7-5-16(6-8-21)19-12-4-2-3-11(17)13(12)14(18)20-16;/h2-4,19H,5-10H2,1H3,(H2,18,20);1H
InChIKeyWHTFSNYETRBZSQ-UHFFFAOYSA-N
MW388.90 g/mol
LogP2.67
Rot. Bonds3

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

2-methylsulfanylethyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride (PubChem CID 67569242) has the molecular formula C16H22ClFN4O2S and a molecular weight of 388.90 g/mol. Its IUPAC name is 2-methylsulfanylethyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride.

Molecular Properties

Compound Name2-methylsulfanylethyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride
PubChem CID67569242
Molecular FormulaC16H22ClFN4O2S
Molecular Weight388.90 g/mol
Exact Mass388.11
IUPAC Name2-methylsulfanylethyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride
SMILESCSCCOC(=O)N1CCC2(CC1)N=C(N)c1c(F)cccc1N2.Cl
InChIInChI=1S/C16H21FN4O2S.ClH/c1-24-10-9-23-15(22)21-7-5-16(6-8-21)19-12-4-2-3-11(17)13(12)14(18)20-16;/h2-4,19H,5-10H2,1H3,(H2,18,20);1H
InChIKeyWHTFSNYETRBZSQ-UHFFFAOYSA-N
XLogP2.67
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 52.67
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-phenylsulfanylethyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride
CID 67569240
3-methylsulfonylpropyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate
CID 21192853
but-3-ynyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate
CID 21192779
2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride
CID 67568299
S-ethyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbothioate;hydrochloride
CID 142634783
cyclopentyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride
CID 139816082
ethyl 4-amino-5,7-difluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride
CID 67568850
cyclobutyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate
CID 54165508
(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)-(5-ethylthiophen-2-yl)methanone
CID 21192806
(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)-(1,3-benzodioxol-5-yl)methanone
CID 21192818

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylethyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride?
The IUPAC name of 2-methylsulfanylethyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride (CID 67569242) is 2-methylsulfanylethyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride.
What is the SMILES notation for 2-methylsulfanylethyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride?
The canonical SMILES for 2-methylsulfanylethyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride is CSCCOC(=O)N1CCC2(CC1)N=C(N)c1c(F)cccc1N2.Cl.
What is the InChIKey of 2-methylsulfanylethyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride?
The InChIKey is WHTFSNYETRBZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O2S.ClH/c1-24-10-9-23-15(22)21-7-5-16(6-8-21)19-12-4-2-3-11(17)13(12)14(18)20-16;/h2-4,19H,5-10H2,1H3,(H2,18,20);1H.
What are the key properties of 2-methylsulfanylethyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride?
2-methylsulfanylethyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride has a molecular weight of 388.90 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylethyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride is sourced from PubChem (CID 67569242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).