2-[4-[4-(pentafluoro-λ6-sulfanyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one

C19H17F5N4O2S — CID 165414469

IUPAC2-[4-[4-(pentafluoro-λ6-sulfanyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one
SMILESO=C1N=C(N2CCN(C(=O)c3ccc(S(F)(F)(F)(F)F)cc3)CC2)N=C2C=CC=CC12
InChIInChI=1S/C19H17F5N4O2S/c20-31(21,22,23,24)14-7-5-13(6-8-14)18(30)27-9-11-28(12-10-27)19-25-16-4-2-1-3-15(16)17(29)26-19/h1-8,15H,9-12H2
InChIKeySMCBDCBMJGNDPQ-UHFFFAOYSA-N
MW460.43 g/mol
LogP4.18
Rot. Bonds2

About 2-[4-[4-(pentafluoro-λ6-sulfanyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one

2-[4-[4-(pentafluoro-λ6-sulfanyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one (PubChem CID 165414469) has the molecular formula C19H17F5N4O2S and a molecular weight of 460.43 g/mol. Its IUPAC name is 2-[4-[4-(pentafluoro-λ6-sulfanyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[4-(pentafluoro-λ6-sulfanyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one
PubChem CID165414469
Molecular FormulaC19H17F5N4O2S
Molecular Weight460.43 g/mol
Exact Mass460.10
IUPAC Name2-[4-[4-(pentafluoro-λ6-sulfanyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one
SMILESO=C1N=C(N2CCN(C(=O)c3ccc(S(F)(F)(F)(F)F)cc3)CC2)N=C2C=CC=CC12
InChIInChI=1S/C19H17F5N4O2S/c20-31(21,22,23,24)14-7-5-13(6-8-14)18(30)27-9-11-28(12-10-27)19-25-16-4-2-1-3-15(16)17(29)26-19/h1-8,15H,9-12H2
InChIKeySMCBDCBMJGNDPQ-UHFFFAOYSA-N
XLogP4.18
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.43
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(pentafluoro-λ6-sulfanyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one?
The IUPAC name of 2-[4-[4-(pentafluoro-λ6-sulfanyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one (CID 165414469) is 2-[4-[4-(pentafluoro-λ6-sulfanyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one.
What is the SMILES notation for 2-[4-[4-(pentafluoro-λ6-sulfanyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one?
The canonical SMILES for 2-[4-[4-(pentafluoro-λ6-sulfanyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one is O=C1N=C(N2CCN(C(=O)c3ccc(S(F)(F)(F)(F)F)cc3)CC2)N=C2C=CC=CC12.
What is the InChIKey of 2-[4-[4-(pentafluoro-λ6-sulfanyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one?
The InChIKey is SMCBDCBMJGNDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F5N4O2S/c20-31(21,22,23,24)14-7-5-13(6-8-14)18(30)27-9-11-28(12-10-27)19-25-16-4-2-1-3-15(16)17(29)26-19/h1-8,15H,9-12H2.
What are the key properties of 2-[4-[4-(pentafluoro-λ6-sulfanyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one?
2-[4-[4-(pentafluoro-λ6-sulfanyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one has a molecular weight of 460.43 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(pentafluoro-λ6-sulfanyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one is sourced from PubChem (CID 165414469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).