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

C19H22F3N5O4S — CID 5177449

IUPAC4-[4-[(4-methoxyphenoxy)methyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCOc1ccc(OCN2CCN(C(=O)CCC(=O)Nc3nnc(C(F)(F)F)s3)CC2)cc1
InChIInChI=1S/C19H22F3N5O4S/c1-30-13-2-4-14(5-3-13)31-12-26-8-10-27(11-9-26)16(29)7-6-15(28)23-18-25-24-17(32-18)19(20,21)22/h2-5H,6-12H2,1H3,(H,23,25,28)
InChIKeyWIQFUSNMSBYWRG-UHFFFAOYSA-N
MW473.48 g/mol
LogP2.46
Rot. Bonds8

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

4-[4-[(4-methoxyphenoxy)methyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 5177449) has the molecular formula C19H22F3N5O4S and a molecular weight of 473.48 g/mol. Its IUPAC name is 4-[4-[(4-methoxyphenoxy)methyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name4-[4-[(4-methoxyphenoxy)methyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID5177449
Molecular FormulaC19H22F3N5O4S
Molecular Weight473.48 g/mol
Exact Mass473.13
IUPAC Name4-[4-[(4-methoxyphenoxy)methyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCOc1ccc(OCN2CCN(C(=O)CCC(=O)Nc3nnc(C(F)(F)F)s3)CC2)cc1
InChIInChI=1S/C19H22F3N5O4S/c1-30-13-2-4-14(5-3-13)31-12-26-8-10-27(11-9-26)16(29)7-6-15(28)23-18-25-24-17(32-18)19(20,21)22/h2-5H,6-12H2,1H3,(H,23,25,28)
InChIKeyWIQFUSNMSBYWRG-UHFFFAOYSA-N
XLogP2.46
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-methoxyphenoxy)methyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of 4-[4-[(4-methoxyphenoxy)methyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 5177449) is 4-[4-[(4-methoxyphenoxy)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-methoxyphenoxy)methyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for 4-[4-[(4-methoxyphenoxy)methyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide is COc1ccc(OCN2CCN(C(=O)CCC(=O)Nc3nnc(C(F)(F)F)s3)CC2)cc1.
What is the InChIKey of 4-[4-[(4-methoxyphenoxy)methyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is WIQFUSNMSBYWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O4S/c1-30-13-2-4-14(5-3-13)31-12-26-8-10-27(11-9-26)16(29)7-6-15(28)23-18-25-24-17(32-18)19(20,21)22/h2-5H,6-12H2,1H3,(H,23,25,28).
What are the key properties of 4-[4-[(4-methoxyphenoxy)methyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
4-[4-[(4-methoxyphenoxy)methyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 473.48 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-methoxyphenoxy)methyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 5177449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).