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

C22H20FN5OS2 — CID 71793100

IUPAC[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone
SMILESCn1nc(-c2cccs2)cc1C(=O)N1CCCC(c2nnc(-c3ccccc3F)s2)C1
InChIInChI=1S/C22H20FN5OS2/c1-27-18(12-17(26-27)19-9-5-11-30-19)22(29)28-10-4-6-14(13-28)20-24-25-21(31-20)15-7-2-3-8-16(15)23/h2-3,5,7-9,11-12,14H,4,6,10,13H2,1H3
InChIKeyYICKIWOSLVYCKL-UHFFFAOYSA-N
MW453.57 g/mol
LogP4.83
Rot. Bonds4

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

[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone (PubChem CID 71793100) has the molecular formula C22H20FN5OS2 and a molecular weight of 453.57 g/mol. Its IUPAC name is [3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone
PubChem CID71793100
Molecular FormulaC22H20FN5OS2
Molecular Weight453.57 g/mol
Exact Mass453.11
IUPAC Name[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone
SMILESCn1nc(-c2cccs2)cc1C(=O)N1CCCC(c2nnc(-c3ccccc3F)s2)C1
InChIInChI=1S/C22H20FN5OS2/c1-27-18(12-17(26-27)19-9-5-11-30-19)22(29)28-10-4-6-14(13-28)20-24-25-21(31-20)15-7-2-3-8-16(15)23/h2-3,5,7-9,11-12,14H,4,6,10,13H2,1H3
InChIKeyYICKIWOSLVYCKL-UHFFFAOYSA-N
XLogP4.83
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone?
The IUPAC name of [3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone (CID 71793100) is [3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone.
What is the SMILES notation for [3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone?
The canonical SMILES for [3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone is Cn1nc(-c2cccs2)cc1C(=O)N1CCCC(c2nnc(-c3ccccc3F)s2)C1.
What is the InChIKey of [3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone?
The InChIKey is YICKIWOSLVYCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5OS2/c1-27-18(12-17(26-27)19-9-5-11-30-19)22(29)28-10-4-6-14(13-28)20-24-25-21(31-20)15-7-2-3-8-16(15)23/h2-3,5,7-9,11-12,14H,4,6,10,13H2,1H3.
What are the key properties of [3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone?
[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone has a molecular weight of 453.57 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone is sourced from PubChem (CID 71793100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).