4-[5-[(1S,2S)-3-[(3-ethyl-2H-1,3,4-thiadiazol-5-yl)amino]-1-(3-fluorophenyl)-2-methyl-3-oxopropyl]thiophen-2-yl]-N-methylbenzamide

C26H27FN4O2S2 — CID 66788736

IUPAC4-[5-[(1S,2S)-3-[(3-ethyl-2H-1,3,4-thiadiazol-5-yl)amino]-1-(3-fluorophenyl)-2-methyl-3-oxopropyl]thiophen-2-yl]-N-methylbenzamide
SMILESCCN1CSC(NC(=O)[C@@H](C)[C@@H](c2cccc(F)c2)c2ccc(-c3ccc(C(=O)NC)cc3)s2)=N1
InChIInChI=1S/C26H27FN4O2S2/c1-4-31-15-34-26(30-31)29-24(32)16(2)23(19-6-5-7-20(27)14-19)22-13-12-21(35-22)17-8-10-18(11-9-17)25(33)28-3/h5-14,16,23H,4,15H2,1-3H3,(H,28,33)(H,29,30,32)/t16-,23-/m0/s1
InChIKeyLIWXCPKLGMKPJD-HJPURHCSSA-N
MW510.66 g/mol
LogP5.10
Rot. Bonds7

About 4-[5-[(1S,2S)-3-[(3-ethyl-2H-1,3,4-thiadiazol-5-yl)amino]-1-(3-fluorophenyl)-2-methyl-3-oxopropyl]thiophen-2-yl]-N-methylbenzamide

4-[5-[(1S,2S)-3-[(3-ethyl-2H-1,3,4-thiadiazol-5-yl)amino]-1-(3-fluorophenyl)-2-methyl-3-oxopropyl]thiophen-2-yl]-N-methylbenzamide (PubChem CID 66788736) has the molecular formula C26H27FN4O2S2 and a molecular weight of 510.66 g/mol. Its IUPAC name is 4-[5-[(1S,2S)-3-[(3-ethyl-2H-1,3,4-thiadiazol-5-yl)amino]-1-(3-fluorophenyl)-2-methyl-3-oxopropyl]thiophen-2-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[5-[(1S,2S)-3-[(3-ethyl-2H-1,3,4-thiadiazol-5-yl)amino]-1-(3-fluorophenyl)-2-methyl-3-oxopropyl]thiophen-2-yl]-N-methylbenzamide
PubChem CID66788736
Molecular FormulaC26H27FN4O2S2
Molecular Weight510.66 g/mol
Exact Mass510.16
IUPAC Name4-[5-[(1S,2S)-3-[(3-ethyl-2H-1,3,4-thiadiazol-5-yl)amino]-1-(3-fluorophenyl)-2-methyl-3-oxopropyl]thiophen-2-yl]-N-methylbenzamide
SMILESCCN1CSC(NC(=O)[C@@H](C)[C@@H](c2cccc(F)c2)c2ccc(-c3ccc(C(=O)NC)cc3)s2)=N1
InChIInChI=1S/C26H27FN4O2S2/c1-4-31-15-34-26(30-31)29-24(32)16(2)23(19-6-5-7-20(27)14-19)22-13-12-21(35-22)17-8-10-18(11-9-17)25(33)28-3/h5-14,16,23H,4,15H2,1-3H3,(H,28,33)(H,29,30,32)/t16-,23-/m0/s1
InChIKeyLIWXCPKLGMKPJD-HJPURHCSSA-N
XLogP5.10
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.66
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[5-[(1S,2S)-3-[(3-ethyl-2H-1,3,4-thiadiazol-5-yl)amino]-1-(3-fluorophenyl)-2-methyl-3-oxopropyl]thiophen-2-yl]-N-methylbenzamide 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

N-[2-(4-fluorophenyl)ethyl]-1-(4-thiophen-2-ylbenzoyl)piperidine-4-carboxamide
CID 134800803
N-[(4-fluorophenyl)methyl]-1-(4-thiophen-2-ylbenzoyl)piperidine-4-carboxamide
CID 134801233
N-[(3-fluorophenyl)methyl]-1-(4-thiophen-2-ylbenzoyl)piperidine-4-carboxamide
CID 134801632
N-methyl-5-(4-fluorophenyl)-4-[4-(methylthio)phenyl]thiophene-2-carboxamide
CID 10808270
4-(4-ethylsulfanylphenyl)-5-(4-fluorophenyl)-N-methylthiophene-2-carboxamide
CID 23372775
4-(4-fluorophenyl)-N-methyl-5-(4-methylsulfanylphenyl)thiophene-2-carboxamide
CID 23372821
N-ethyl-4-[5-[(1R,2R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide
CID 57329728
4-[5-[[2-(3-Fluorophenyl)ethylamino]methyl]thiophen-3-yl]benzamide
CID 58276710
4-[5-[[2-(3-Fluorophenyl)ethylamino]methyl]thiophen-2-yl]benzamide
CID 58276723
N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-5-(3-propan-2-ylphenyl)thiophene-2-carboxamide
CID 58319280
4-[5-[1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dimethylbenzamide
CID 59138548
4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dimethylbenzamide
CID 59138565

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1S,2S)-3-[(3-ethyl-2H-1,3,4-thiadiazol-5-yl)amino]-1-(3-fluorophenyl)-2-methyl-3-oxopropyl]thiophen-2-yl]-N-methylbenzamide?
The IUPAC name of 4-[5-[(1S,2S)-3-[(3-ethyl-2H-1,3,4-thiadiazol-5-yl)amino]-1-(3-fluorophenyl)-2-methyl-3-oxopropyl]thiophen-2-yl]-N-methylbenzamide (CID 66788736) is 4-[5-[(1S,2S)-3-[(3-ethyl-2H-1,3,4-thiadiazol-5-yl)amino]-1-(3-fluorophenyl)-2-methyl-3-oxopropyl]thiophen-2-yl]-N-methylbenzamide.
What is the SMILES notation for 4-[5-[(1S,2S)-3-[(3-ethyl-2H-1,3,4-thiadiazol-5-yl)amino]-1-(3-fluorophenyl)-2-methyl-3-oxopropyl]thiophen-2-yl]-N-methylbenzamide?
The canonical SMILES for 4-[5-[(1S,2S)-3-[(3-ethyl-2H-1,3,4-thiadiazol-5-yl)amino]-1-(3-fluorophenyl)-2-methyl-3-oxopropyl]thiophen-2-yl]-N-methylbenzamide is CCN1CSC(NC(=O)[C@@H](C)[C@@H](c2cccc(F)c2)c2ccc(-c3ccc(C(=O)NC)cc3)s2)=N1.
What is the InChIKey of 4-[5-[(1S,2S)-3-[(3-ethyl-2H-1,3,4-thiadiazol-5-yl)amino]-1-(3-fluorophenyl)-2-methyl-3-oxopropyl]thiophen-2-yl]-N-methylbenzamide?
The InChIKey is LIWXCPKLGMKPJD-HJPURHCSSA-N. The full InChI is InChI=1S/C26H27FN4O2S2/c1-4-31-15-34-26(30-31)29-24(32)16(2)23(19-6-5-7-20(27)14-19)22-13-12-21(35-22)17-8-10-18(11-9-17)25(33)28-3/h5-14,16,23H,4,15H2,1-3H3,(H,28,33)(H,29,30,32)/t16-,23-/m0/s1.
What are the key properties of 4-[5-[(1S,2S)-3-[(3-ethyl-2H-1,3,4-thiadiazol-5-yl)amino]-1-(3-fluorophenyl)-2-methyl-3-oxopropyl]thiophen-2-yl]-N-methylbenzamide?
4-[5-[(1S,2S)-3-[(3-ethyl-2H-1,3,4-thiadiazol-5-yl)amino]-1-(3-fluorophenyl)-2-methyl-3-oxopropyl]thiophen-2-yl]-N-methylbenzamide has a molecular weight of 510.66 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1S,2S)-3-[(3-ethyl-2H-1,3,4-thiadiazol-5-yl)amino]-1-(3-fluorophenyl)-2-methyl-3-oxopropyl]thiophen-2-yl]-N-methylbenzamide is sourced from PubChem (CID 66788736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).