5-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

C22H21F2N5O2S — CID 30871693

IUPAC5-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1nnc(CN2CCN(C(=O)c3cccc(F)c3)CC2)s1
InChIInChI=1S/C22H21F2N5O2S/c23-17-6-4-15(5-7-17)13-25-20(30)21-27-26-19(32-21)14-28-8-10-29(11-9-28)22(31)16-2-1-3-18(24)12-16/h1-7,12H,8-11,13-14H2,(H,25,30)
InChIKeyRGOABZSXGZVBBO-UHFFFAOYSA-N
MW457.51 g/mol
LogP2.70
Rot. Bonds6

About 5-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

5-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 30871693) has the molecular formula C22H21F2N5O2S and a molecular weight of 457.51 g/mol. Its IUPAC name is 5-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID30871693
Molecular FormulaC22H21F2N5O2S
Molecular Weight457.51 g/mol
Exact Mass457.14
IUPAC Name5-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1nnc(CN2CCN(C(=O)c3cccc(F)c3)CC2)s1
InChIInChI=1S/C22H21F2N5O2S/c23-17-6-4-15(5-7-17)13-25-20(30)21-27-26-19(32-21)14-28-8-10-29(11-9-28)22(31)16-2-1-3-18(24)12-16/h1-7,12H,8-11,13-14H2,(H,25,30)
InChIKeyRGOABZSXGZVBBO-UHFFFAOYSA-N
XLogP2.70
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[4-(3,4-difluorobenzoyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 55598525
5-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 30823751
N-[(4-fluorophenyl)methyl]-5-[[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 30869666
N-[(4-fluorophenyl)methyl]-5-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 34191557
5-[[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 30869550
N-[(4-fluorophenyl)methyl]-5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 55591818
[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 764804
3-fluoro-N-[[4-(piperazine-1-carbonyl)phenyl]methyl]benzamide
CID 39162973
N-[(4-methylphenyl)methyl]-5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 34944660
N-[(4-fluorophenyl)methyl]-5-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 42891438
[4-[(4-bromophenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone;oxalic acid
CID 17366433
(3-fluorophenyl)-[4-[(4-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]methanone;hydrochloride
CID 71780114

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 30871693) is 5-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is O=C(NCc1ccc(F)cc1)c1nnc(CN2CCN(C(=O)c3cccc(F)c3)CC2)s1.
What is the InChIKey of 5-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is RGOABZSXGZVBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O2S/c23-17-6-4-15(5-7-17)13-25-20(30)21-27-26-19(32-21)14-28-8-10-29(11-9-28)22(31)16-2-1-3-18(24)12-16/h1-7,12H,8-11,13-14H2,(H,25,30).
What are the key properties of 5-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
5-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 457.51 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 30871693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).