tert-butyl 4-[3-(1-benzothiophene-3-carbonylamino)propyl]piperazine-1-carboxylate

C21H29N3O3S — CID 60518444

IUPACtert-butyl 4-[3-(1-benzothiophene-3-carbonylamino)propyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCNC(=O)c2csc3ccccc23)CC1
InChIInChI=1S/C21H29N3O3S/c1-21(2,3)27-20(26)24-13-11-23(12-14-24)10-6-9-22-19(25)17-15-28-18-8-5-4-7-16(17)18/h4-5,7-8,15H,6,9-14H2,1-3H3,(H,22,25)
InChIKeyAZOBSIWTQVVFBM-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.57
Rot. Bonds5

About tert-butyl 4-[3-(1-benzothiophene-3-carbonylamino)propyl]piperazine-1-carboxylate

tert-butyl 4-[3-(1-benzothiophene-3-carbonylamino)propyl]piperazine-1-carboxylate (PubChem CID 60518444) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is tert-butyl 4-[3-(1-benzothiophene-3-carbonylamino)propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(1-benzothiophene-3-carbonylamino)propyl]piperazine-1-carboxylate
PubChem CID60518444
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Nametert-butyl 4-[3-(1-benzothiophene-3-carbonylamino)propyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCNC(=O)c2csc3ccccc23)CC1
InChIInChI=1S/C21H29N3O3S/c1-21(2,3)27-20(26)24-13-11-23(12-14-24)10-6-9-22-19(25)17-15-28-18-8-5-4-7-16(17)18/h4-5,7-8,15H,6,9-14H2,1-3H3,(H,22,25)
InChIKeyAZOBSIWTQVVFBM-UHFFFAOYSA-N
XLogP3.57
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]ethyl]piperazine-1-carboxylate
CID 55990263
tert-butyl 4-[3-[(2-methyl-6-phenylpyridine-3-carbonyl)amino]propyl]piperazine-1-carboxylate
CID 55736921
tert-butyl 4-[3-[(5-ethyl-1-phenylpyrazole-4-carbonyl)amino]propyl]piperazine-1-carboxylate
CID 55866016
tert-butyl 4-[3-[(4-methoxybenzoyl)amino]propyl]piperazine-1-carboxylate
CID 47038372
tert-butyl 4-[3-[(4-oxo-4-phenylbutanoyl)amino]propyl]piperazine-1-carboxylate
CID 55866663
tert-butyl 4-[3-[(6-methylpyridine-2-carbonyl)amino]propyl]piperazine-1-carboxylate
CID 60518283
tert-butyl 4-[3-[[2-(4-chlorophenyl)acetyl]amino]propyl]piperazine-1-carboxylate
CID 47038595
tert-butyl 4-[3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]propyl]piperazine-1-carboxylate
CID 55866145
tert-butyl 4-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propyl]piperazine-1-carboxylate
CID 55867182
tert-butyl 4-[3-[[2-(5-phenyl-1,3-oxazol-2-yl)benzoyl]amino]propyl]piperazine-1-carboxylate
CID 55867174
tert-butyl 4-[3-[(3-aminopyrazine-2-carbonyl)amino]propyl]piperazine-1-carboxylate
CID 55736601
tert-butyl 4-[3-[[2-(3-methoxyphenyl)acetyl]amino]propyl]piperazine-1-carboxylate
CID 47038596

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(1-benzothiophene-3-carbonylamino)propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(1-benzothiophene-3-carbonylamino)propyl]piperazine-1-carboxylate (CID 60518444) is tert-butyl 4-[3-(1-benzothiophene-3-carbonylamino)propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(1-benzothiophene-3-carbonylamino)propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(1-benzothiophene-3-carbonylamino)propyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCCNC(=O)c2csc3ccccc23)CC1.
What is the InChIKey of tert-butyl 4-[3-(1-benzothiophene-3-carbonylamino)propyl]piperazine-1-carboxylate?
The InChIKey is AZOBSIWTQVVFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-21(2,3)27-20(26)24-13-11-23(12-14-24)10-6-9-22-19(25)17-15-28-18-8-5-4-7-16(17)18/h4-5,7-8,15H,6,9-14H2,1-3H3,(H,22,25).
What are the key properties of tert-butyl 4-[3-(1-benzothiophene-3-carbonylamino)propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-(1-benzothiophene-3-carbonylamino)propyl]piperazine-1-carboxylate has a molecular weight of 403.55 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(1-benzothiophene-3-carbonylamino)propyl]piperazine-1-carboxylate is sourced from PubChem (CID 60518444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).