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

C24H28FN5OS — CID 3511977

IUPACN-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)NCCN1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1
InChIInChI=1S/C24H28FN5OS/c25-21-9-6-20(7-10-21)18-22-27-24(32-28-22)30-16-14-29(15-17-30)13-12-26-23(31)11-8-19-4-2-1-3-5-19/h1-7,9-10H,8,11-18H2,(H,26,31)
InChIKeyPBYUEZLYBWKRTL-UHFFFAOYSA-N
MW453.59 g/mol
LogP3.14
Rot. Bonds9

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

N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-phenylpropanamide (PubChem CID 3511977) has the molecular formula C24H28FN5OS and a molecular weight of 453.59 g/mol. Its IUPAC name is N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-phenylpropanamide
PubChem CID3511977
Molecular FormulaC24H28FN5OS
Molecular Weight453.59 g/mol
Exact Mass453.20
IUPAC NameN-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)NCCN1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1
InChIInChI=1S/C24H28FN5OS/c25-21-9-6-20(7-10-21)18-22-27-24(32-28-22)30-16-14-29(15-17-30)13-12-26-23(31)11-8-19-4-2-1-3-5-19/h1-7,9-10H,8,11-18H2,(H,26,31)
InChIKeyPBYUEZLYBWKRTL-UHFFFAOYSA-N
XLogP3.14
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-Fluorophenyl)-1-(4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl)ethanone
CID 54580237
N-[(4-fluorophenyl)methyl]-2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]acetamide
CID 71983386
N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-pentylbenzamide
CID 3939912
N-(1-benzylpiperidin-4-yl)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propanamide
CID 3290371
2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 3405022
3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(3-methylbutyl)propanamide
CID 3406711
N-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-2-phenylsulfanylacetamide
CID 3515346
3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 3891895
N-benzhydryl-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide
CID 3991597
3-[butan-2-yl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(1-phenylethyl)propanamide
CID 3999439
[4-(3-Benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 4029449
N-[5-(diethylamino)pentan-2-yl]-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide
CID 4202557

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]-3-phenylpropanamide?
The IUPAC name of N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-phenylpropanamide (CID 3511977) is N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-phenylpropanamide.
What is the SMILES notation for N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-phenylpropanamide?
The canonical SMILES for N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-phenylpropanamide is O=C(CCc1ccccc1)NCCN1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1.
What is the InChIKey of N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-phenylpropanamide?
The InChIKey is PBYUEZLYBWKRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5OS/c25-21-9-6-20(7-10-21)18-22-27-24(32-28-22)30-16-14-29(15-17-30)13-12-26-23(31)11-8-19-4-2-1-3-5-19/h1-7,9-10H,8,11-18H2,(H,26,31).
What are the key properties of N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-phenylpropanamide?
N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-phenylpropanamide has a molecular weight of 453.59 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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]-3-phenylpropanamide is sourced from PubChem (CID 3511977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).