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

C19H21ClF3N5O3S — CID 4694844

IUPAC4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCOc1ccc(Cl)cc1CN1CCN(C(=O)CCC(=O)Nc2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C19H21ClF3N5O3S/c1-31-14-3-2-13(20)10-12(14)11-27-6-8-28(9-7-27)16(30)5-4-15(29)24-18-26-25-17(32-18)19(21,22)23/h2-3,10H,4-9,11H2,1H3,(H,24,26,29)
InChIKeyVYQUJWJARGICON-UHFFFAOYSA-N
MW491.92 g/mol
LogP3.28
Rot. Bonds7

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

4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 4694844) has the molecular formula C19H21ClF3N5O3S and a molecular weight of 491.92 g/mol. Its IUPAC name is 4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID4694844
Molecular FormulaC19H21ClF3N5O3S
Molecular Weight491.92 g/mol
Exact Mass491.10
IUPAC Name4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCOc1ccc(Cl)cc1CN1CCN(C(=O)CCC(=O)Nc2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C19H21ClF3N5O3S/c1-31-14-3-2-13(20)10-12(14)11-27-6-8-28(9-7-27)16(30)5-4-15(29)24-18-26-25-17(32-18)19(21,22)23/h2-3,10H,4-9,11H2,1H3,(H,24,26,29)
InChIKeyVYQUJWJARGICON-UHFFFAOYSA-N
XLogP3.28
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.92
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of 4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 4694844) is 4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for 4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for 4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide is COc1ccc(Cl)cc1CN1CCN(C(=O)CCC(=O)Nc2nnc(C(F)(F)F)s2)CC1.
What is the InChIKey of 4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is VYQUJWJARGICON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N5O3S/c1-31-14-3-2-13(20)10-12(14)11-27-6-8-28(9-7-27)16(30)5-4-15(29)24-18-26-25-17(32-18)19(21,22)23/h2-3,10H,4-9,11H2,1H3,(H,24,26,29).
What are the key properties of 4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 491.92 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 4694844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).