2-[benzyl-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone

C28H27ClFN5OS — CID 4222580

IUPAC2-[benzyl-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(CN(Cc1ccccc1)c1nc(Cc2ccc(Cl)cc2)ns1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C28H27ClFN5OS/c29-23-12-10-21(11-13-23)18-26-31-28(37-32-26)35(19-22-6-2-1-3-7-22)20-27(36)34-16-14-33(15-17-34)25-9-5-4-8-24(25)30/h1-13H,14-20H2
InChIKeyFBJHKBBCWXCYKS-UHFFFAOYSA-N
MW536.08 g/mol
LogP5.28
Rot. Bonds8

About 2-[benzyl-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone

2-[benzyl-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 4222580) has the molecular formula C28H27ClFN5OS and a molecular weight of 536.08 g/mol. Its IUPAC name is 2-[benzyl-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[benzyl-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID4222580
Molecular FormulaC28H27ClFN5OS
Molecular Weight536.08 g/mol
Exact Mass535.16
IUPAC Name2-[benzyl-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(CN(Cc1ccccc1)c1nc(Cc2ccc(Cl)cc2)ns1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C28H27ClFN5OS/c29-23-12-10-21(11-13-23)18-26-31-28(37-32-26)35(19-22-6-2-1-3-7-22)20-27(36)34-16-14-33(15-17-34)25-9-5-4-8-24(25)30/h1-13H,14-20H2
InChIKeyFBJHKBBCWXCYKS-UHFFFAOYSA-N
XLogP5.28
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.08
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[benzyl-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone 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 2-[benzyl-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[benzyl-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (CID 4222580) is 2-[benzyl-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[benzyl-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[benzyl-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone is O=C(CN(Cc1ccccc1)c1nc(Cc2ccc(Cl)cc2)ns1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 2-[benzyl-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is FBJHKBBCWXCYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN5OS/c29-23-12-10-21(11-13-23)18-26-31-28(37-32-26)35(19-22-6-2-1-3-7-22)20-27(36)34-16-14-33(15-17-34)25-9-5-4-8-24(25)30/h1-13H,14-20H2.
What are the key properties of 2-[benzyl-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
2-[benzyl-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 536.08 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 4222580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).