tert-butyl 4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate

C19H25N5O3S — CID 176899157

IUPACtert-butyl 4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nnc(NC(=O)Cc3ccccc3)s2)CC1
InChIInChI=1S/C19H25N5O3S/c1-19(2,3)27-18(26)24-11-9-23(10-12-24)17-22-21-16(28-17)20-15(25)13-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H,20,21,25)
InChIKeyXISFLBCYGYUNPT-UHFFFAOYSA-N
MW403.51 g/mol
LogP2.78
Rot. Bonds4

About tert-butyl 4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate

tert-butyl 4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate (PubChem CID 176899157) has the molecular formula C19H25N5O3S and a molecular weight of 403.51 g/mol. Its IUPAC name is tert-butyl 4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate
PubChem CID176899157
Molecular FormulaC19H25N5O3S
Molecular Weight403.51 g/mol
Exact Mass403.17
IUPAC Nametert-butyl 4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nnc(NC(=O)Cc3ccccc3)s2)CC1
InChIInChI=1S/C19H25N5O3S/c1-19(2,3)27-18(26)24-11-9-23(10-12-24)17-22-21-16(28-17)20-15(25)13-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H,20,21,25)
InChIKeyXISFLBCYGYUNPT-UHFFFAOYSA-N
XLogP2.78
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-[4-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]oxy]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]propanamide
CID 155523816
tert-butyl 4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]piperidine-1-carboxylate
CID 60600812
tert-butyl 4-[4-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoyl]-1,4-diazepane-1-carboxylate
CID 95752650
tert-butyl 4-[[3-[2-[[5-[2-[[5-[[2-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]methylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate
CID 74982542
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-phenylacetamide;ethane
CID 123768495
N-[5-[[1-[5-[(3-oxo-2-phenylpropyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]amino]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 138701688
tert-butyl 4-[2-[[5-[4-[5-[[(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl]piperazine-1-carboxylate
CID 145168259
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-(5-phenylsulfanyl-1,3-thiazol-2-yl)piperazine-1-carboxylate
CID 67549444
2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid
CID 155669790
2-pyridin-3-yl-N-[5-[4-[[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]oxy]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide
CID 121256477
tert-butyl 4-[2-(2-benzylanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 34196540

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate (CID 176899157) is tert-butyl 4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nnc(NC(=O)Cc3ccccc3)s2)CC1.
What is the InChIKey of tert-butyl 4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate?
The InChIKey is XISFLBCYGYUNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3S/c1-19(2,3)27-18(26)24-11-9-23(10-12-24)17-22-21-16(28-17)20-15(25)13-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H,20,21,25).
What are the key properties of tert-butyl 4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate has a molecular weight of 403.51 g/mol, XLogP of 2.78, 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-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 176899157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).