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

C26H30FN5OS — CID 3907325

IUPAC[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccccc1N1CCN(C(=O)C2CCCN(c3nc(Cc4ccc(F)cc4)ns3)C2)CC1
InChIInChI=1S/C26H30FN5OS/c1-19-5-2-3-7-23(19)30-13-15-31(16-14-30)25(33)21-6-4-12-32(18-21)26-28-24(29-34-26)17-20-8-10-22(27)11-9-20/h2-3,5,7-11,21H,4,6,12-18H2,1H3
InChIKeyCFLZHAPTANBCRP-UHFFFAOYSA-N
MW479.63 g/mol
LogP4.14
Rot. Bonds5

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

[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone (PubChem CID 3907325) has the molecular formula C26H30FN5OS and a molecular weight of 479.63 g/mol. Its IUPAC name is [1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
PubChem CID3907325
Molecular FormulaC26H30FN5OS
Molecular Weight479.63 g/mol
Exact Mass479.22
IUPAC Name[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccccc1N1CCN(C(=O)C2CCCN(c3nc(Cc4ccc(F)cc4)ns3)C2)CC1
InChIInChI=1S/C26H30FN5OS/c1-19-5-2-3-7-23(19)30-13-15-31(16-14-30)25(33)21-6-4-12-32(18-21)26-28-24(29-34-26)17-20-8-10-22(27)11-9-20/h2-3,5,7-11,21H,4,6,12-18H2,1H3
InChIKeyCFLZHAPTANBCRP-UHFFFAOYSA-N
XLogP4.14
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 54.14
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-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone (CID 3907325) is [1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-(2-methylphenyl)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-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone is Cc1ccccc1N1CCN(C(=O)C2CCCN(c3nc(Cc4ccc(F)cc4)ns3)C2)CC1.
What is the InChIKey of [1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is CFLZHAPTANBCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5OS/c1-19-5-2-3-7-23(19)30-13-15-31(16-14-30)25(33)21-6-4-12-32(18-21)26-28-24(29-34-26)17-20-8-10-22(27)11-9-20/h2-3,5,7-11,21H,4,6,12-18H2,1H3.
What are the key properties of [1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 479.63 g/mol, XLogP of 4.14, 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-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 3907325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).