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

C24H27FN6O2S — CID 30776581

IUPAC5-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1cccc(NC(=O)CN2CCN(Cc3nnc(C(=O)Nc4ccc(F)cc4)s3)CC2)c1C
InChIInChI=1S/C24H27FN6O2S/c1-16-4-3-5-20(17(16)2)27-21(32)14-30-10-12-31(13-11-30)15-22-28-29-24(34-22)23(33)26-19-8-6-18(25)7-9-19/h3-9H,10-15H2,1-2H3,(H,26,33)(H,27,32)
InChIKeyXGXJXSXTPYEFSK-UHFFFAOYSA-N
MW482.59 g/mol
LogP3.30
Rot. Bonds7

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

5-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 30776581) has the molecular formula C24H27FN6O2S and a molecular weight of 482.59 g/mol. Its IUPAC name is 5-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID30776581
Molecular FormulaC24H27FN6O2S
Molecular Weight482.59 g/mol
Exact Mass482.19
IUPAC Name5-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1cccc(NC(=O)CN2CCN(Cc3nnc(C(=O)Nc4ccc(F)cc4)s3)CC2)c1C
InChIInChI=1S/C24H27FN6O2S/c1-16-4-3-5-20(17(16)2)27-21(32)14-30-10-12-31(13-11-30)15-22-28-29-24(34-22)23(33)26-19-8-6-18(25)7-9-19/h3-9H,10-15H2,1-2H3,(H,26,33)(H,27,32)
InChIKeyXGXJXSXTPYEFSK-UHFFFAOYSA-N
XLogP3.30
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 55537093
5-[(4-ethylpiperazin-1-yl)methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 86922251
tert-butyl 4-[[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]piperazine-1-carboxylate
CID 34197926
N-(2,3-dimethylphenyl)-2-[4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetamide
CID 126781490
(2S)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide
CID 9435301
N-(4-fluorophenyl)-5-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 30776386
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 9435201
5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 112810335
N-(4-ethylphenyl)-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 112822859
N-(2,3-dimethylphenyl)-2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetamide
CID 1438331
N-(4-ethylphenyl)-5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 36931724
5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 112810312

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 30776581) is 5-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is Cc1cccc(NC(=O)CN2CCN(Cc3nnc(C(=O)Nc4ccc(F)cc4)s3)CC2)c1C.
What is the InChIKey of 5-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is XGXJXSXTPYEFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O2S/c1-16-4-3-5-20(17(16)2)27-21(32)14-30-10-12-31(13-11-30)15-22-28-29-24(34-22)23(33)26-19-8-6-18(25)7-9-19/h3-9H,10-15H2,1-2H3,(H,26,33)(H,27,32).
What are the key properties of 5-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 482.59 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 30776581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).