3-[4-(6-fluoroquinazolin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide

C16H19FN4O2S — CID 133383491

IUPAC3-[4-(6-fluoroquinazolin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(N2CCN(c3ncnc4ccc(F)cc34)CC2)C1
InChIInChI=1S/C16H19FN4O2S/c17-12-1-2-15-14(9-12)16(19-11-18-15)21-6-4-20(5-7-21)13-3-8-24(22,23)10-13/h1-2,9,11,13H,3-8,10H2
InChIKeyBLOHIBMKXGDPFH-UHFFFAOYSA-N
MW350.42 g/mol
LogP1.08
Rot. Bonds2

About 3-[4-(6-fluoroquinazolin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide

3-[4-(6-fluoroquinazolin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide (PubChem CID 133383491) has the molecular formula C16H19FN4O2S and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-[4-(6-fluoroquinazolin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[4-(6-fluoroquinazolin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide
PubChem CID133383491
Molecular FormulaC16H19FN4O2S
Molecular Weight350.42 g/mol
Exact Mass350.12
IUPAC Name3-[4-(6-fluoroquinazolin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(N2CCN(c3ncnc4ccc(F)cc34)CC2)C1
InChIInChI=1S/C16H19FN4O2S/c17-12-1-2-15-14(9-12)16(19-11-18-15)21-6-4-20(5-7-21)13-3-8-24(22,23)10-13/h1-2,9,11,13H,3-8,10H2
InChIKeyBLOHIBMKXGDPFH-UHFFFAOYSA-N
XLogP1.08
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-3-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)thiolane 1,1-dioxide
CID 97310494
6-fluoro-4-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]quinazoline
CID 126891860
(3S)-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)thiolane 1,1-dioxide
CID 9031788
6-fluoro-4-[4-(fluoromethyl)piperidin-1-yl]quinazoline
CID 172882648
(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide
CID 7304650
1-(6-fluoroquinazolin-4-yl)piperidine-4-carboxylic acid
CID 71563722
(3R)-3-[4-(5-chloro-3-fluoro-2-pyridinyl)piperazin-1-yl]thiolane 1,1-dioxide
CID 96546104
6-fluoro-4-(4-pyridin-4-ylpiperidin-1-yl)quinazoline
CID 126810422
3-[4-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]thiolane 1,1-dioxide
CID 72876549
1-[1-(6-fluoroquinazolin-4-yl)piperidin-4-yl]pyrrolidine-2-carboxamide
CID 133422015
N-[1-(6-fluoroquinazolin-4-yl)piperidin-4-yl]-6-methylpyrimidin-4-amine
CID 126887875
6-fluoro-4-(3-pyrazol-1-ylpiperidin-1-yl)quinazoline
CID 133275711

Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-fluoroquinazolin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[4-(6-fluoroquinazolin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide (CID 133383491) is 3-[4-(6-fluoroquinazolin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[4-(6-fluoroquinazolin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[4-(6-fluoroquinazolin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(N2CCN(c3ncnc4ccc(F)cc34)CC2)C1.
What is the InChIKey of 3-[4-(6-fluoroquinazolin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide?
The InChIKey is BLOHIBMKXGDPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O2S/c17-12-1-2-15-14(9-12)16(19-11-18-15)21-6-4-20(5-7-21)13-3-8-24(22,23)10-13/h1-2,9,11,13H,3-8,10H2.
What are the key properties of 3-[4-(6-fluoroquinazolin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide?
3-[4-(6-fluoroquinazolin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide has a molecular weight of 350.42 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-fluoroquinazolin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 133383491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).