[1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone

C22H22FN3OS — CID 133456606

IUPAC[1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)C2CCN(c3nnc(Cc4ccc(F)cc4)s3)CC2)cc1
InChIInChI=1S/C22H22FN3OS/c1-15-2-6-17(7-3-15)21(27)18-10-12-26(13-11-18)22-25-24-20(28-22)14-16-4-8-19(23)9-5-16/h2-9,18H,10-14H2,1H3
InChIKeyCUTYIVQYELGAQE-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.68
Rot. Bonds5

About [1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone

[1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone (PubChem CID 133456606) has the molecular formula C22H22FN3OS and a molecular weight of 395.50 g/mol. Its IUPAC name is [1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone
PubChem CID133456606
Molecular FormulaC22H22FN3OS
Molecular Weight395.50 g/mol
Exact Mass395.15
IUPAC Name[1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)C2CCN(c3nnc(Cc4ccc(F)cc4)s3)CC2)cc1
InChIInChI=1S/C22H22FN3OS/c1-15-2-6-17(7-3-15)21(27)18-10-12-26(13-11-18)22-25-24-20(28-22)14-16-4-8-19(23)9-5-16/h2-9,18H,10-14H2,1H3
InChIKeyCUTYIVQYELGAQE-UHFFFAOYSA-N
XLogP4.68
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 53320008
CID 53320008
CID 58390846
CID 58390846
CID 58390862
CID 58390862
CID 58390887
CID 58390887
CID 58390963
CID 58390963
CID 58430691
CID 58430691
CID 68374867
CID 68374867
CID 1444830
CID 1444830
CID 1444841
CID 1444841
CID 1451553
CID 1451553
CID 1451572
CID 1451572
CID 1451595
CID 1451595

Frequently Asked Questions

What is the IUPAC name of [1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone?
The IUPAC name of [1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone (CID 133456606) is [1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)C2CCN(c3nnc(Cc4ccc(F)cc4)s3)CC2)cc1.
What is the InChIKey of [1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone?
The InChIKey is CUTYIVQYELGAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3OS/c1-15-2-6-17(7-3-15)21(27)18-10-12-26(13-11-18)22-25-24-20(28-22)14-16-4-8-19(23)9-5-16/h2-9,18H,10-14H2,1H3.
What are the key properties of [1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone?
[1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone has a molecular weight of 395.50 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 133456606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).