N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-methyl-3-nitrobenzamide

C23H25FN6O3S — CID 5033788

IUPACN-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCCN2CCN(c3nc(Cc4ccc(F)cc4)ns3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H25FN6O3S/c1-16-2-5-18(15-20(16)30(32)33)22(31)25-8-9-28-10-12-29(13-11-28)23-26-21(27-34-23)14-17-3-6-19(24)7-4-17/h2-7,15H,8-14H2,1H3,(H,25,31)
InChIKeyXVLBTFOQTJYCRF-UHFFFAOYSA-N
MW484.56 g/mol
LogP3.04
Rot. Bonds8

About N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-methyl-3-nitrobenzamide

N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-methyl-3-nitrobenzamide (PubChem CID 5033788) has the molecular formula C23H25FN6O3S and a molecular weight of 484.56 g/mol. Its IUPAC name is N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-methyl-3-nitrobenzamide
PubChem CID5033788
Molecular FormulaC23H25FN6O3S
Molecular Weight484.56 g/mol
Exact Mass484.17
IUPAC NameN-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCCN2CCN(c3nc(Cc4ccc(F)cc4)ns3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H25FN6O3S/c1-16-2-5-18(15-20(16)30(32)33)22(31)25-8-9-28-10-12-29(13-11-28)23-26-21(27-34-23)14-17-3-6-19(24)7-4-17/h2-7,15H,8-14H2,1H3,(H,25,31)
InChIKeyXVLBTFOQTJYCRF-UHFFFAOYSA-N
XLogP3.04
TPSA104.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-methyl-3-nitrobenzamide with MolForge

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

Launch Full Analysis

Related Compounds

3,4-dichloro-N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide
CID 4030701
3,5-dichloro-N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide
CID 5005153
N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3,5-dinitrobenzamide
CID 4046372
N-[2-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethyl]-3-fluorobenzamide
CID 3935869
4-fluoro-N-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide
CID 4301668
N-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide
CID 3998889
N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]naphthalene-1-carboxamide
CID 3926897
N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]hexanamide
CID 5196028
ethyl 4-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethylcarbamoylamino]benzoate
CID 4309828
1-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-phenylurea
CID 3886230
1-(3-fluorophenyl)-3-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea
CID 4666325
1-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(4-nitrophenyl)urea
CID 42777031

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-methyl-3-nitrobenzamide (CID 5033788) is N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)NCCN2CCN(c3nc(Cc4ccc(F)cc4)ns3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-methyl-3-nitrobenzamide?
The InChIKey is XVLBTFOQTJYCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O3S/c1-16-2-5-18(15-20(16)30(32)33)22(31)25-8-9-28-10-12-29(13-11-28)23-26-21(27-34-23)14-17-3-6-19(24)7-4-17/h2-7,15H,8-14H2,1H3,(H,25,31).
What are the key properties of N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-methyl-3-nitrobenzamide?
N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-methyl-3-nitrobenzamide has a molecular weight of 484.56 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 5033788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).