7-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C24H22FN5O2S — CID 46321191

IUPAC7-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1ccc(C(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)cc1F
InChIInChI=1S/C24H22FN5O2S/c1-15-5-3-4-6-18(15)22-27-30-21(31)14-20(26-24(30)33-22)28-9-11-29(12-10-28)23(32)17-8-7-16(2)19(25)13-17/h3-8,13-14H,9-12H2,1-2H3
InChIKeyHOTAOEHAVOCMLN-UHFFFAOYSA-N
MW463.54 g/mol
LogP3.54
Rot. Bonds3

About 7-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 46321191) has the molecular formula C24H22FN5O2S and a molecular weight of 463.54 g/mol. Its IUPAC name is 7-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID46321191
Molecular FormulaC24H22FN5O2S
Molecular Weight463.54 g/mol
Exact Mass463.15
IUPAC Name7-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1ccc(C(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)cc1F
InChIInChI=1S/C24H22FN5O2S/c1-15-5-3-4-6-18(15)22-27-30-21(31)14-20(26-24(30)33-22)28-9-11-29(12-10-28)23(32)17-8-7-16(2)19(25)13-17/h3-8,13-14H,9-12H2,1-2H3
InChIKeyHOTAOEHAVOCMLN-UHFFFAOYSA-N
XLogP3.54
TPSA70.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 46321191) is 7-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1ccc(C(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)cc1F.
What is the InChIKey of 7-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is HOTAOEHAVOCMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O2S/c1-15-5-3-4-6-18(15)22-27-30-21(31)14-20(26-24(30)33-22)28-9-11-29(12-10-28)23(32)17-8-7-16(2)19(25)13-17/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of 7-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 463.54 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 46321191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).