3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one

C27H34FN5OS — CID 42776936

IUPAC3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
SMILESCCCCN(CCC(=O)N1CCN(c2ccccc2C)CC1)c1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C27H34FN5OS/c1-3-4-14-33(27-29-25(30-35-27)20-22-9-11-23(28)12-10-22)15-13-26(34)32-18-16-31(17-19-32)24-8-6-5-7-21(24)2/h5-12H,3-4,13-20H2,1-2H3
InChIKeyDDXMJVPLOOGWHT-UHFFFAOYSA-N
MW495.67 g/mol
LogP4.92
Rot. Bonds10

About 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one

3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one (PubChem CID 42776936) has the molecular formula C27H34FN5OS and a molecular weight of 495.67 g/mol. Its IUPAC name is 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
PubChem CID42776936
Molecular FormulaC27H34FN5OS
Molecular Weight495.67 g/mol
Exact Mass495.25
IUPAC Name3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
SMILESCCCCN(CCC(=O)N1CCN(c2ccccc2C)CC1)c1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C27H34FN5OS/c1-3-4-14-33(27-29-25(30-35-27)20-22-9-11-23(28)12-10-22)15-13-26(34)32-18-16-31(17-19-32)24-8-6-5-7-21(24)2/h5-12H,3-4,13-20H2,1-2H3
InChIKeyDDXMJVPLOOGWHT-UHFFFAOYSA-N
XLogP4.92
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.67
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one 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 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one (CID 42776936) is 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one is CCCCN(CCC(=O)N1CCN(c2ccccc2C)CC1)c1nc(Cc2ccc(F)cc2)ns1.
What is the InChIKey of 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is DDXMJVPLOOGWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5OS/c1-3-4-14-33(27-29-25(30-35-27)20-22-9-11-23(28)12-10-22)15-13-26(34)32-18-16-31(17-19-32)24-8-6-5-7-21(24)2/h5-12H,3-4,13-20H2,1-2H3.
What are the key properties of 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one?
3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 495.67 g/mol, XLogP of 4.92, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 42776936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).