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

C25H27F2N5OS — CID 4211188

IUPAC[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(C1CCCN(c2nc(Cc3ccc(F)cc3)ns2)C1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C25H27F2N5OS/c26-20-9-7-18(8-10-20)16-23-28-25(34-29-23)32-11-3-4-19(17-32)24(33)31-14-12-30(13-15-31)22-6-2-1-5-21(22)27/h1-2,5-10,19H,3-4,11-17H2
InChIKeyVOBUEJXSMQFSAC-UHFFFAOYSA-N
MW483.59 g/mol
LogP3.97
Rot. Bonds5

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

[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 4211188) has the molecular formula C25H27F2N5OS and a molecular weight of 483.59 g/mol. Its IUPAC name is [1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
PubChem CID4211188
Molecular FormulaC25H27F2N5OS
Molecular Weight483.59 g/mol
Exact Mass483.19
IUPAC Name[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(C1CCCN(c2nc(Cc3ccc(F)cc3)ns2)C1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C25H27F2N5OS/c26-20-9-7-18(8-10-20)16-23-28-25(34-29-23)32-11-3-4-19(17-32)24(33)31-14-12-30(13-15-31)22-6-2-1-5-21(22)27/h1-2,5-10,19H,3-4,11-17H2
InChIKeyVOBUEJXSMQFSAC-UHFFFAOYSA-N
XLogP3.97
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (CID 4211188) is [1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is O=C(C1CCCN(c2nc(Cc3ccc(F)cc3)ns2)C1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of [1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is VOBUEJXSMQFSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5OS/c26-20-9-7-18(8-10-20)16-23-28-25(34-29-23)32-11-3-4-19(17-32)24(33)31-14-12-30(13-15-31)22-6-2-1-5-21(22)27/h1-2,5-10,19H,3-4,11-17H2.
What are the key properties of [1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 483.59 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 4211188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).