2-[4-(3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C16H15ClFN5O3S2 — CID 46452552

IUPAC2-[4-(3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILESCc1cc(=O)nc2sc(N3CCN(S(=O)(=O)c4cccc(Cl)c4F)CC3)nn12
InChIInChI=1S/C16H15ClFN5O3S2/c1-10-9-13(24)19-15-23(10)20-16(27-15)21-5-7-22(8-6-21)28(25,26)12-4-2-3-11(17)14(12)18/h2-4,9H,5-8H2,1H3
InChIKeyOGTWWLSQQVKBAD-UHFFFAOYSA-N
MW443.91 g/mol
LogP1.76
Rot. Bonds3

About 2-[4-(3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

2-[4-(3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46452552) has the molecular formula C16H15ClFN5O3S2 and a molecular weight of 443.91 g/mol. Its IUPAC name is 2-[4-(3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-[4-(3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID46452552
Molecular FormulaC16H15ClFN5O3S2
Molecular Weight443.91 g/mol
Exact Mass443.03
IUPAC Name2-[4-(3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILESCc1cc(=O)nc2sc(N3CCN(S(=O)(=O)c4cccc(Cl)c4F)CC3)nn12
InChIInChI=1S/C16H15ClFN5O3S2/c1-10-9-13(24)19-15-23(10)20-16(27-15)21-5-7-22(8-6-21)28(25,26)12-4-2-3-11(17)14(12)18/h2-4,9H,5-8H2,1H3
InChIKeyOGTWWLSQQVKBAD-UHFFFAOYSA-N
XLogP1.76
TPSA87.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 2-[4-(3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 46452552) is 2-[4-(3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 2-[4-(3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 2-[4-(3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is Cc1cc(=O)nc2sc(N3CCN(S(=O)(=O)c4cccc(Cl)c4F)CC3)nn12.
What is the InChIKey of 2-[4-(3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is OGTWWLSQQVKBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN5O3S2/c1-10-9-13(24)19-15-23(10)20-16(27-15)21-5-7-22(8-6-21)28(25,26)12-4-2-3-11(17)14(12)18/h2-4,9H,5-8H2,1H3.
What are the key properties of 2-[4-(3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
2-[4-(3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 443.91 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46452552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).