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

C22H20F3N5O2S — CID 55598525

IUPAC5-[[4-(3,4-difluorobenzoyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1nnc(CN2CCN(C(=O)c3ccc(F)c(F)c3)CC2)s1
InChIInChI=1S/C22H20F3N5O2S/c23-16-4-1-14(2-5-16)12-26-20(31)21-28-27-19(33-21)13-29-7-9-30(10-8-29)22(32)15-3-6-17(24)18(25)11-15/h1-6,11H,7-10,12-13H2,(H,26,31)
InChIKeyUTMKFMZANVOFCV-UHFFFAOYSA-N
MW475.50 g/mol
LogP2.84
Rot. Bonds6

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

5-[[4-(3,4-difluorobenzoyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 55598525) has the molecular formula C22H20F3N5O2S and a molecular weight of 475.50 g/mol. Its IUPAC name is 5-[[4-(3,4-difluorobenzoyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(3,4-difluorobenzoyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID55598525
Molecular FormulaC22H20F3N5O2S
Molecular Weight475.50 g/mol
Exact Mass475.13
IUPAC Name5-[[4-(3,4-difluorobenzoyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1nnc(CN2CCN(C(=O)c3ccc(F)c(F)c3)CC2)s1
InChIInChI=1S/C22H20F3N5O2S/c23-16-4-1-14(2-5-16)12-26-20(31)21-28-27-19(33-21)13-29-7-9-30(10-8-29)22(32)15-3-6-17(24)18(25)11-15/h1-6,11H,7-10,12-13H2,(H,26,31)
InChIKeyUTMKFMZANVOFCV-UHFFFAOYSA-N
XLogP2.84
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 30871693
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
3,4-difluoro-N-[(4-fluorophenyl)methyl]benzamide
CID 28558368
(3,4-difluorophenyl)-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 23736422
2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 60514264
N-[(4-methylphenyl)methyl]-5-[[4-[2-[(R)-methylsulfinyl]ethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 96522107
N-[(4-methylphenyl)methyl]-5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 34944660
5-(1,8-dioxa-4-azaspiro[5.5]undecan-4-ylmethyl)-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 138997244

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3,4-difluorobenzoyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[4-(3,4-difluorobenzoyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 55598525) is 5-[[4-(3,4-difluorobenzoyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[4-(3,4-difluorobenzoyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[4-(3,4-difluorobenzoyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is O=C(NCc1ccc(F)cc1)c1nnc(CN2CCN(C(=O)c3ccc(F)c(F)c3)CC2)s1.
What is the InChIKey of 5-[[4-(3,4-difluorobenzoyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is UTMKFMZANVOFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O2S/c23-16-4-1-14(2-5-16)12-26-20(31)21-28-27-19(33-21)13-29-7-9-30(10-8-29)22(32)15-3-6-17(24)18(25)11-15/h1-6,11H,7-10,12-13H2,(H,26,31).
What are the key properties of 5-[[4-(3,4-difluorobenzoyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
5-[[4-(3,4-difluorobenzoyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 475.50 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3,4-difluorobenzoyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 55598525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).