tert-butyl 4-(8-fluoro-7-naphthalen-1-yl-2-sulfanylidene-1H-quinazolin-4-yl)piperazine-1-carboxylate

C27H27FN4O2S — CID 170101583

IUPACtert-butyl 4-(8-fluoro-7-naphthalen-1-yl-2-sulfanylidene-1H-quinazolin-4-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(=S)[nH]c3c(F)c(-c4cccc5ccccc45)ccc23)CC1
InChIInChI=1S/C27H27FN4O2S/c1-27(2,3)34-26(33)32-15-13-31(14-16-32)24-21-12-11-20(22(28)23(21)29-25(35)30-24)19-10-6-8-17-7-4-5-9-18(17)19/h4-12H,13-16H2,1-3H3,(H,29,30,35)
InChIKeyZMXHZABDJZLHDI-UHFFFAOYSA-N
MW490.60 g/mol
LogP6.31
Rot. Bonds2

About tert-butyl 4-(8-fluoro-7-naphthalen-1-yl-2-sulfanylidene-1H-quinazolin-4-yl)piperazine-1-carboxylate

tert-butyl 4-(8-fluoro-7-naphthalen-1-yl-2-sulfanylidene-1H-quinazolin-4-yl)piperazine-1-carboxylate (PubChem CID 170101583) has the molecular formula C27H27FN4O2S and a molecular weight of 490.60 g/mol. Its IUPAC name is tert-butyl 4-(8-fluoro-7-naphthalen-1-yl-2-sulfanylidene-1H-quinazolin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(8-fluoro-7-naphthalen-1-yl-2-sulfanylidene-1H-quinazolin-4-yl)piperazine-1-carboxylate
PubChem CID170101583
Molecular FormulaC27H27FN4O2S
Molecular Weight490.60 g/mol
Exact Mass490.18
IUPAC Nametert-butyl 4-(8-fluoro-7-naphthalen-1-yl-2-sulfanylidene-1H-quinazolin-4-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(=S)[nH]c3c(F)c(-c4cccc5ccccc45)ccc23)CC1
InChIInChI=1S/C27H27FN4O2S/c1-27(2,3)34-26(33)32-15-13-31(14-16-32)24-21-12-11-20(22(28)23(21)29-25(35)30-24)19-10-6-8-17-7-4-5-9-18(17)19/h4-12H,13-16H2,1-3H3,(H,29,30,35)
InChIKeyZMXHZABDJZLHDI-UHFFFAOYSA-N
XLogP6.31
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 154644390
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CID 69421037
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
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CID 170163901
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CID 66664074
tert-butyl 4-[3-(chloromethyl)-2-fluorophenyl]piperazine-1-carboxylate
CID 66765315
tert-butyl 4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazine-1-carboxylate
CID 68737982
tert-butyl 4-(3-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 171323898
tert-butyl 4-quinazolin-4-yl-1,4-diazepane-1-carboxylate
CID 69365805
tert-butyl 4-(3-benzyl-1H-indol-7-yl)piperazine-1-carboxylate
CID 91301796
tert-butyl 4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)piperazine-1-carboxylate
CID 22272977

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(8-fluoro-7-naphthalen-1-yl-2-sulfanylidene-1H-quinazolin-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(8-fluoro-7-naphthalen-1-yl-2-sulfanylidene-1H-quinazolin-4-yl)piperazine-1-carboxylate (CID 170101583) is tert-butyl 4-(8-fluoro-7-naphthalen-1-yl-2-sulfanylidene-1H-quinazolin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(8-fluoro-7-naphthalen-1-yl-2-sulfanylidene-1H-quinazolin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(8-fluoro-7-naphthalen-1-yl-2-sulfanylidene-1H-quinazolin-4-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(=S)[nH]c3c(F)c(-c4cccc5ccccc45)ccc23)CC1.
What is the InChIKey of tert-butyl 4-(8-fluoro-7-naphthalen-1-yl-2-sulfanylidene-1H-quinazolin-4-yl)piperazine-1-carboxylate?
The InChIKey is ZMXHZABDJZLHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O2S/c1-27(2,3)34-26(33)32-15-13-31(14-16-32)24-21-12-11-20(22(28)23(21)29-25(35)30-24)19-10-6-8-17-7-4-5-9-18(17)19/h4-12H,13-16H2,1-3H3,(H,29,30,35).
What are the key properties of tert-butyl 4-(8-fluoro-7-naphthalen-1-yl-2-sulfanylidene-1H-quinazolin-4-yl)piperazine-1-carboxylate?
tert-butyl 4-(8-fluoro-7-naphthalen-1-yl-2-sulfanylidene-1H-quinazolin-4-yl)piperazine-1-carboxylate has a molecular weight of 490.60 g/mol, XLogP of 6.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(8-fluoro-7-naphthalen-1-yl-2-sulfanylidene-1H-quinazolin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 170101583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).