tert-butyl 4-[3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]propyl]piperazine-1-carboxylate

C21H30N4O3S2 — CID 55866145

IUPACtert-butyl 4-[3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]propyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCNC(=O)CSc2nc3ccccc3s2)CC1
InChIInChI=1S/C21H30N4O3S2/c1-21(2,3)28-20(27)25-13-11-24(12-14-25)10-6-9-22-18(26)15-29-19-23-16-7-4-5-8-17(16)30-19/h4-5,7-8H,6,9-15H2,1-3H3,(H,22,26)
InChIKeyGGAFNMVVPHGIQG-UHFFFAOYSA-N
MW450.63 g/mol
LogP3.45
Rot. Bonds7

About tert-butyl 4-[3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]propyl]piperazine-1-carboxylate

tert-butyl 4-[3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]propyl]piperazine-1-carboxylate (PubChem CID 55866145) has the molecular formula C21H30N4O3S2 and a molecular weight of 450.63 g/mol. Its IUPAC name is tert-butyl 4-[3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]propyl]piperazine-1-carboxylate
PubChem CID55866145
Molecular FormulaC21H30N4O3S2
Molecular Weight450.63 g/mol
Exact Mass450.18
IUPAC Nametert-butyl 4-[3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]propyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCNC(=O)CSc2nc3ccccc3s2)CC1
InChIInChI=1S/C21H30N4O3S2/c1-21(2,3)28-20(27)25-13-11-24(12-14-25)10-6-9-22-18(26)15-29-19-23-16-7-4-5-8-17(16)30-19/h4-5,7-8H,6,9-15H2,1-3H3,(H,22,26)
InChIKeyGGAFNMVVPHGIQG-UHFFFAOYSA-N
XLogP3.45
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.63
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-hydroxyhexyl)acetamide
CID 103919016
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-hydroxypentyl)acetamide
CID 107299972
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-tert-butylacetamide
CID 26456995
tert-butyl 4-[3-[(4-oxo-4-phenylbutanoyl)amino]propyl]piperazine-1-carboxylate
CID 55866663
3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66173601
tert-butyl 4-[3-(1-benzothiophene-3-carbonylamino)propyl]piperazine-1-carboxylate
CID 60518444
tert-butyl 4-[3-[(6-methylpyridine-2-carbonyl)amino]propyl]piperazine-1-carboxylate
CID 60518283
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxy-2-methylbutyl)acetamide
CID 65112025
tert-butyl 4-[3-[(2-methyl-6-phenylpyridine-3-carbonyl)amino]propyl]piperazine-1-carboxylate
CID 55736921
tert-butyl 4-[3-[[2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carbonyl]amino]propyl]piperazine-1-carboxylate
CID 60518312
tert-butyl 4-[3-[[2-(4-chlorophenyl)acetyl]amino]propyl]piperazine-1-carboxylate
CID 47038595
3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid
CID 64670866

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]propyl]piperazine-1-carboxylate (CID 55866145) is tert-butyl 4-[3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]propyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCCNC(=O)CSc2nc3ccccc3s2)CC1.
What is the InChIKey of tert-butyl 4-[3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]propyl]piperazine-1-carboxylate?
The InChIKey is GGAFNMVVPHGIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S2/c1-21(2,3)28-20(27)25-13-11-24(12-14-25)10-6-9-22-18(26)15-29-19-23-16-7-4-5-8-17(16)30-19/h4-5,7-8H,6,9-15H2,1-3H3,(H,22,26).
What are the key properties of tert-butyl 4-[3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]propyl]piperazine-1-carboxylate has a molecular weight of 450.63 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 55866145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).