3,7-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C19H19F3N4O3S2 — CID 15990291

IUPAC3,7-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nc2scc(C)n2c(=O)c1S(=O)(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H19F3N4O3S2/c1-12-11-30-18-23-13(2)16(17(27)26(12)18)31(28,29)25-8-6-24(7-9-25)15-5-3-4-14(10-15)19(20,21)22/h3-5,10-11H,6-9H2,1-2H3
InChIKeyBBBHPKGECCALBC-UHFFFAOYSA-N
MW472.51 g/mol
LogP2.90
Rot. Bonds3

About 3,7-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

3,7-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 15990291) has the molecular formula C19H19F3N4O3S2 and a molecular weight of 472.51 g/mol. Its IUPAC name is 3,7-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name3,7-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID15990291
Molecular FormulaC19H19F3N4O3S2
Molecular Weight472.51 g/mol
Exact Mass472.09
IUPAC Name3,7-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nc2scc(C)n2c(=O)c1S(=O)(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H19F3N4O3S2/c1-12-11-30-18-23-13(2)16(17(27)26(12)18)31(28,29)25-8-6-24(7-9-25)15-5-3-4-14(10-15)19(20,21)22/h3-5,10-11H,6-9H2,1-2H3
InChIKeyBBBHPKGECCALBC-UHFFFAOYSA-N
XLogP2.90
TPSA74.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 3,7-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 15990291) is 3,7-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 3,7-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 3,7-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3,7-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is BBBHPKGECCALBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O3S2/c1-12-11-30-18-23-13(2)16(17(27)26(12)18)31(28,29)25-8-6-24(7-9-25)15-5-3-4-14(10-15)19(20,21)22/h3-5,10-11H,6-9H2,1-2H3.
What are the key properties of 3,7-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
3,7-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 472.51 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 15990291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).