1-[4-[4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxybenzoyl]piperazin-1-yl]ethanone

C23H23FN4O4S — CID 3970627

IUPAC1-[4-[4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxybenzoyl]piperazin-1-yl]ethanone
SMILESCOc1cc(C(=O)N2CCN(C(C)=O)CC2)ccc1Oc1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C23H23FN4O4S/c1-15(29)27-9-11-28(12-10-27)22(30)17-5-8-19(20(14-17)31-2)32-23-25-21(26-33-23)13-16-3-6-18(24)7-4-16/h3-8,14H,9-13H2,1-2H3
InChIKeyCMUZTDTZUOXUSF-UHFFFAOYSA-N
MW470.53 g/mol
LogP3.37
Rot. Bonds6

About 1-[4-[4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxybenzoyl]piperazin-1-yl]ethanone

1-[4-[4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxybenzoyl]piperazin-1-yl]ethanone (PubChem CID 3970627) has the molecular formula C23H23FN4O4S and a molecular weight of 470.53 g/mol. Its IUPAC name is 1-[4-[4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxybenzoyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxybenzoyl]piperazin-1-yl]ethanone
PubChem CID3970627
Molecular FormulaC23H23FN4O4S
Molecular Weight470.53 g/mol
Exact Mass470.14
IUPAC Name1-[4-[4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxybenzoyl]piperazin-1-yl]ethanone
SMILESCOc1cc(C(=O)N2CCN(C(C)=O)CC2)ccc1Oc1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C23H23FN4O4S/c1-15(29)27-9-11-28(12-10-27)22(30)17-5-8-19(20(14-17)31-2)32-23-25-21(26-33-23)13-16-3-6-18(24)7-4-16/h3-8,14H,9-13H2,1-2H3
InChIKeyCMUZTDTZUOXUSF-UHFFFAOYSA-N
XLogP3.37
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxyphenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 4035009
1-[4-[4-methoxy-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoyl]piperazin-1-yl]ethanone
CID 4013274
[3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylphenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42775928
1-[4-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylbenzoyl]piperazin-1-yl]ethanone
CID 4004500
[3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methoxyphenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 3610985
[3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methoxyphenyl]-piperidin-1-ylmethanone
CID 3610981
N-butan-2-yl-4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxybenzamide
CID 5205439
[4-methoxy-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-morpholin-4-ylmethanone
CID 3370282
4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxy-N,N-dipropylbenzamide
CID 3563139
[4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 4997982
[3-methoxy-4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-piperidin-1-ylmethanone
CID 3361788
(4-benzylpiperazin-1-yl)-[4-methoxy-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone
CID 3922737

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxybenzoyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxybenzoyl]piperazin-1-yl]ethanone (CID 3970627) is 1-[4-[4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxybenzoyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxybenzoyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxybenzoyl]piperazin-1-yl]ethanone is COc1cc(C(=O)N2CCN(C(C)=O)CC2)ccc1Oc1nc(Cc2ccc(F)cc2)ns1.
What is the InChIKey of 1-[4-[4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxybenzoyl]piperazin-1-yl]ethanone?
The InChIKey is CMUZTDTZUOXUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O4S/c1-15(29)27-9-11-28(12-10-27)22(30)17-5-8-19(20(14-17)31-2)32-23-25-21(26-33-23)13-16-3-6-18(24)7-4-16/h3-8,14H,9-13H2,1-2H3.
What are the key properties of 1-[4-[4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxybenzoyl]piperazin-1-yl]ethanone?
1-[4-[4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxybenzoyl]piperazin-1-yl]ethanone has a molecular weight of 470.53 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxybenzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 3970627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).