4-[4-[(4-chlorophenoxy)methyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide

C18H19ClF3N5O3S — CID 1402582

IUPAC4-[4-[(4-chlorophenoxy)methyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESO=C(CCC(=O)N1CCN(COc2ccc(Cl)cc2)CC1)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C18H19ClF3N5O3S/c19-12-1-3-13(4-2-12)30-11-26-7-9-27(10-8-26)15(29)6-5-14(28)23-17-25-24-16(31-17)18(20,21)22/h1-4H,5-11H2,(H,23,25,28)
InChIKeyMGAVICWOGJOZNN-UHFFFAOYSA-N
MW477.90 g/mol
LogP3.11
Rot. Bonds7

About 4-[4-[(4-chlorophenoxy)methyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide

4-[4-[(4-chlorophenoxy)methyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 1402582) has the molecular formula C18H19ClF3N5O3S and a molecular weight of 477.90 g/mol. Its IUPAC name is 4-[4-[(4-chlorophenoxy)methyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name4-[4-[(4-chlorophenoxy)methyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID1402582
Molecular FormulaC18H19ClF3N5O3S
Molecular Weight477.90 g/mol
Exact Mass477.08
IUPAC Name4-[4-[(4-chlorophenoxy)methyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESO=C(CCC(=O)N1CCN(COc2ccc(Cl)cc2)CC1)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C18H19ClF3N5O3S/c19-12-1-3-13(4-2-12)30-11-26-7-9-27(10-8-26)15(29)6-5-14(28)23-17-25-24-16(31-17)18(20,21)22/h1-4H,5-11H2,(H,23,25,28)
InChIKeyMGAVICWOGJOZNN-UHFFFAOYSA-N
XLogP3.11
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.90
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-{4-[(5-chloro-2-methoxyphenyl)sulfonyl]piperazin-1-yl}-N-[(2Z)-5-ethyl-1,3,4-thiadiazol-2(3H)-ylidene]-4-oxobutanamide
CID 3887994
4-[4-[(4-chlorophenoxy)methyl]piperazin-4-ium-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 1622951
4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 2014177
4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 4694844
4-[4-[(4-methoxyphenoxy)methyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 5177449
1-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-N-(2,2,2-trifluoroethyl)pyrrolidine-1,3-dicarboxamide
CID 146094160
4-(4-(5-chloro-2-methoxybenzyl)piperazin-1-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide
CID 1400993
4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide
CID 1634850
4-[4-[(4-methoxyphenoxy)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
CID 3485698
4-{4-[(4-chlorophenoxy)methyl]piperazin-1-yl}-N-[(2Z)-5-(2-methylpropyl)-1,3,4-thiadiazol-2(3H)-ylidene]-4-oxobutanamide
CID 3606170
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
CID 3787698
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-[(4-methoxyphenoxy)methyl]piperazin-1-yl]-4-oxobutanamide
CID 3893820

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-chlorophenoxy)methyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of 4-[4-[(4-chlorophenoxy)methyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 1402582) is 4-[4-[(4-chlorophenoxy)methyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for 4-[4-[(4-chlorophenoxy)methyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for 4-[4-[(4-chlorophenoxy)methyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide is O=C(CCC(=O)N1CCN(COc2ccc(Cl)cc2)CC1)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of 4-[4-[(4-chlorophenoxy)methyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is MGAVICWOGJOZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N5O3S/c19-12-1-3-13(4-2-12)30-11-26-7-9-27(10-8-26)15(29)6-5-14(28)23-17-25-24-16(31-17)18(20,21)22/h1-4H,5-11H2,(H,23,25,28).
What are the key properties of 4-[4-[(4-chlorophenoxy)methyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
4-[4-[(4-chlorophenoxy)methyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 477.90 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-chlorophenoxy)methyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 1402582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).