2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[(1S)-1-phenylethyl]piperazin-1-yl]ethanone

C23H26FN5OS2 — CID 30037209

IUPAC2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[(1S)-1-phenylethyl]piperazin-1-yl]ethanone
SMILESC[C@@H](c1ccccc1)N1CCN(C(=O)CSc2nnc(NCc3ccc(F)cc3)s2)CC1
InChIInChI=1S/C23H26FN5OS2/c1-17(19-5-3-2-4-6-19)28-11-13-29(14-12-28)21(30)16-31-23-27-26-22(32-23)25-15-18-7-9-20(24)10-8-18/h2-10,17H,11-16H2,1H3,(H,25,26)/t17-/m0/s1
InChIKeyNWDOEXMOHFWJKR-KRWDZBQOSA-N
MW471.63 g/mol
LogP4.29
Rot. Bonds8

About 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[(1S)-1-phenylethyl]piperazin-1-yl]ethanone

2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[(1S)-1-phenylethyl]piperazin-1-yl]ethanone (PubChem CID 30037209) has the molecular formula C23H26FN5OS2 and a molecular weight of 471.63 g/mol. Its IUPAC name is 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[(1S)-1-phenylethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[(1S)-1-phenylethyl]piperazin-1-yl]ethanone
PubChem CID30037209
Molecular FormulaC23H26FN5OS2
Molecular Weight471.63 g/mol
Exact Mass471.16
IUPAC Name2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[(1S)-1-phenylethyl]piperazin-1-yl]ethanone
SMILESC[C@@H](c1ccccc1)N1CCN(C(=O)CSc2nnc(NCc3ccc(F)cc3)s2)CC1
InChIInChI=1S/C23H26FN5OS2/c1-17(19-5-3-2-4-6-19)28-11-13-29(14-12-28)21(30)16-31-23-27-26-22(32-23)25-15-18-7-9-20(24)10-8-18/h2-10,17H,11-16H2,1H3,(H,25,26)/t17-/m0/s1
InChIKeyNWDOEXMOHFWJKR-KRWDZBQOSA-N
XLogP4.29
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.63
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[(1S)-1-phenylethyl]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

Related Compounds

2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone
CID 24574047
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 38215863
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide
CID 24519650
1-(4-acetylpiperazin-1-yl)-2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 9476620
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 27067460
N-[1-[4-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide
CID 24522380
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-butan-2-yl]acetamide
CID 2696164
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1R)-1-(4-ethylphenyl)ethyl]acetamide
CID 9327039
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-thiophen-2-ylethyl)acetamide
CID 78761496
1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 9379648
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 30989171
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 35453237

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[(1S)-1-phenylethyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[(1S)-1-phenylethyl]piperazin-1-yl]ethanone (CID 30037209) is 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[(1S)-1-phenylethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[(1S)-1-phenylethyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[(1S)-1-phenylethyl]piperazin-1-yl]ethanone is C[C@@H](c1ccccc1)N1CCN(C(=O)CSc2nnc(NCc3ccc(F)cc3)s2)CC1.
What is the InChIKey of 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[(1S)-1-phenylethyl]piperazin-1-yl]ethanone?
The InChIKey is NWDOEXMOHFWJKR-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H26FN5OS2/c1-17(19-5-3-2-4-6-19)28-11-13-29(14-12-28)21(30)16-31-23-27-26-22(32-23)25-15-18-7-9-20(24)10-8-18/h2-10,17H,11-16H2,1H3,(H,25,26)/t17-/m0/s1.
What are the key properties of 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[(1S)-1-phenylethyl]piperazin-1-yl]ethanone?
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[(1S)-1-phenylethyl]piperazin-1-yl]ethanone has a molecular weight of 471.63 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[(1S)-1-phenylethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 30037209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).