[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-naphthalen-1-ylmethanone

C25H23FN4OS — CID 3884619

IUPAC[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-naphthalen-1-ylmethanone
SMILESCC1CN(c2nc(Cc3ccc(F)cc3)ns2)CCN1C(=O)c1cccc2ccccc12
InChIInChI=1S/C25H23FN4OS/c1-17-16-29(25-27-23(28-32-25)15-18-9-11-20(26)12-10-18)13-14-30(17)24(31)22-8-4-6-19-5-2-3-7-21(19)22/h2-12,17H,13-16H2,1H3
InChIKeyQORWWGQRGXQNAL-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.77
Rot. Bonds4

About [4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-naphthalen-1-ylmethanone

[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-naphthalen-1-ylmethanone (PubChem CID 3884619) has the molecular formula C25H23FN4OS and a molecular weight of 446.55 g/mol. Its IUPAC name is [4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-naphthalen-1-ylmethanone
PubChem CID3884619
Molecular FormulaC25H23FN4OS
Molecular Weight446.55 g/mol
Exact Mass446.16
IUPAC Name[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-naphthalen-1-ylmethanone
SMILESCC1CN(c2nc(Cc3ccc(F)cc3)ns2)CCN1C(=O)c1cccc2ccccc12
InChIInChI=1S/C25H23FN4OS/c1-17-16-29(25-27-23(28-32-25)15-18-9-11-20(26)12-10-18)13-14-30(17)24(31)22-8-4-6-19-5-2-3-7-21(19)22/h2-12,17H,13-16H2,1H3
InChIKeyQORWWGQRGXQNAL-UHFFFAOYSA-N
XLogP4.77
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-Fluorophenyl)-1-(4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl)ethanone
CID 54580237
N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-pentylbenzamide
CID 3939912
[4-[3-[(4-Chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 3901846
[4-(3-Benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 4029449
[4-[3-[(4-Fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-(4-hexylphenyl)methanone
CID 4320497
N-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-phenylbenzamide
CID 5026608
1-(4-Benzhydrylpiperazin-1-yl)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propan-1-one
CID 45940803
[4-(3-Benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 46122540
[4-[3-[(4-Fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 3265230
[4-[3-[(4-Fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-(2-methylphenyl)methanone
CID 3273722
(2-Fluorophenyl)-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 3443492
(4-Tert-butylphenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 3609270

Frequently Asked Questions

What is the IUPAC name of [4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-naphthalen-1-ylmethanone (CID 3884619) is [4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-naphthalen-1-ylmethanone is CC1CN(c2nc(Cc3ccc(F)cc3)ns2)CCN1C(=O)c1cccc2ccccc12.
What is the InChIKey of [4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-naphthalen-1-ylmethanone?
The InChIKey is QORWWGQRGXQNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4OS/c1-17-16-29(25-27-23(28-32-25)15-18-9-11-20(26)12-10-18)13-14-30(17)24(31)22-8-4-6-19-5-2-3-7-21(19)22/h2-12,17H,13-16H2,1H3.
What are the key properties of [4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-naphthalen-1-ylmethanone?
[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-naphthalen-1-ylmethanone has a molecular weight of 446.55 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 3884619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).