tert-butyl 4-[[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]piperazine-1-carboxylate

C19H24FN5O3S — CID 34197926

IUPACtert-butyl 4-[[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2nnc(C(=O)Nc3ccc(F)cc3)s2)CC1
InChIInChI=1S/C19H24FN5O3S/c1-19(2,3)28-18(27)25-10-8-24(9-11-25)12-15-22-23-17(29-15)16(26)21-14-6-4-13(20)5-7-14/h4-7H,8-12H2,1-3H3,(H,21,26)
InChIKeyFIYCCAIYBGQJOF-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.98
Rot. Bonds4

About tert-butyl 4-[[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]piperazine-1-carboxylate (PubChem CID 34197926) has the molecular formula C19H24FN5O3S and a molecular weight of 421.50 g/mol. Its IUPAC name is tert-butyl 4-[[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]piperazine-1-carboxylate
PubChem CID34197926
Molecular FormulaC19H24FN5O3S
Molecular Weight421.50 g/mol
Exact Mass421.16
IUPAC Nametert-butyl 4-[[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2nnc(C(=O)Nc3ccc(F)cc3)s2)CC1
InChIInChI=1S/C19H24FN5O3S/c1-19(2,3)28-18(27)25-10-8-24(9-11-25)12-15-22-23-17(29-15)16(26)21-14-6-4-13(20)5-7-14/h4-7H,8-12H2,1-3H3,(H,21,26)
InChIKeyFIYCCAIYBGQJOF-UHFFFAOYSA-N
XLogP2.98
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(4-ethylpiperazin-1-yl)methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 86922251
5-[[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 55537093
N-(4-fluorophenyl)-5-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 30776386
5-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 30776581
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]piperazine-1-carboxylate
CID 114518367
5-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 30776674
5-(aminomethyl)-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46318372
tert-butyl 4-[[4-[(2-fluorobenzoyl)amino]phenyl]methyl]piperazine-1-carboxylate
CID 122546539
N-(4-ethylphenyl)-5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 36931724
tert-butyl 4-[[3-[(4-fluorobenzoyl)amino]phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 177335680
N-(4-chlorophenyl)-5-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 16576232

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]piperazine-1-carboxylate (CID 34197926) is tert-butyl 4-[[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2nnc(C(=O)Nc3ccc(F)cc3)s2)CC1.
What is the InChIKey of tert-butyl 4-[[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]piperazine-1-carboxylate?
The InChIKey is FIYCCAIYBGQJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN5O3S/c1-19(2,3)28-18(27)25-10-8-24(9-11-25)12-15-22-23-17(29-15)16(26)21-14-6-4-13(20)5-7-14/h4-7H,8-12H2,1-3H3,(H,21,26).
What are the key properties of tert-butyl 4-[[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]piperazine-1-carboxylate has a molecular weight of 421.50 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 34197926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).