tert-butyl 4-(5-phenyl-4-sulfanylidenepentanoyl)piperidine-1-carboxylate

C21H29NO3S — CID 158507429

IUPACtert-butyl 4-(5-phenyl-4-sulfanylidenepentanoyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)CCC(=S)Cc2ccccc2)CC1
InChIInChI=1S/C21H29NO3S/c1-21(2,3)25-20(24)22-13-11-17(12-14-22)19(23)10-9-18(26)15-16-7-5-4-6-8-16/h4-8,17H,9-15H2,1-3H3
InChIKeyHKPYVWCAADLAQH-UHFFFAOYSA-N
MW375.53 g/mol
LogP4.60
Rot. Bonds6

About tert-butyl 4-(5-phenyl-4-sulfanylidenepentanoyl)piperidine-1-carboxylate

tert-butyl 4-(5-phenyl-4-sulfanylidenepentanoyl)piperidine-1-carboxylate (PubChem CID 158507429) has the molecular formula C21H29NO3S and a molecular weight of 375.53 g/mol. Its IUPAC name is tert-butyl 4-(5-phenyl-4-sulfanylidenepentanoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-phenyl-4-sulfanylidenepentanoyl)piperidine-1-carboxylate
PubChem CID158507429
Molecular FormulaC21H29NO3S
Molecular Weight375.53 g/mol
Exact Mass375.19
IUPAC Nametert-butyl 4-(5-phenyl-4-sulfanylidenepentanoyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)CCC(=S)Cc2ccccc2)CC1
InChIInChI=1S/C21H29NO3S/c1-21(2,3)25-20(24)22-13-11-17(12-14-22)19(23)10-9-18(26)15-16-7-5-4-6-8-16/h4-8,17H,9-15H2,1-3H3
InChIKeyHKPYVWCAADLAQH-UHFFFAOYSA-N
XLogP4.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.53
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-(N-benzylanilino)piperidine-1-carboxylate
CID 118798320
tert-butyl 4-(2-pyridin-2-ylacetyl)piperidine-1-carboxylate
CID 46941819
tert-butyl 4-[4-(4-fluorophenyl)-3-oxobutanoyl]piperidine-1-carboxylate
CID 69448029
tert-butyl 4-(2-benzylphenyl)piperidine-1-carboxylate
CID 21193104
tert-butyl 4-[2-[4-(difluoromethoxy)phenyl]acetyl]piperidine-1-carboxylate
CID 58578286
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
tert-butyl 4-[benzyl-(2-cyclohexylethanethioyl)amino]piperidine-1-carboxylate
CID 87570963
tert-butyl 4-aminopiperidine-1-carboxylate;2-phenylethanol
CID 142239984
benzyl 4-[1,3-dihydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propan-2-yl]piperidine-1-carboxylate
CID 177118557
tert-butyl 4-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]piperidine-1-carboxylate
CID 48735739
tert-butyl 3-(1,1-diphenylethyl)pyrrolidine-1-carboxylate
CID 174192656

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-phenyl-4-sulfanylidenepentanoyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-phenyl-4-sulfanylidenepentanoyl)piperidine-1-carboxylate (CID 158507429) is tert-butyl 4-(5-phenyl-4-sulfanylidenepentanoyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-phenyl-4-sulfanylidenepentanoyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-phenyl-4-sulfanylidenepentanoyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)CCC(=S)Cc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-(5-phenyl-4-sulfanylidenepentanoyl)piperidine-1-carboxylate?
The InChIKey is HKPYVWCAADLAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3S/c1-21(2,3)25-20(24)22-13-11-17(12-14-22)19(23)10-9-18(26)15-16-7-5-4-6-8-16/h4-8,17H,9-15H2,1-3H3.
What are the key properties of tert-butyl 4-(5-phenyl-4-sulfanylidenepentanoyl)piperidine-1-carboxylate?
tert-butyl 4-(5-phenyl-4-sulfanylidenepentanoyl)piperidine-1-carboxylate has a molecular weight of 375.53 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-phenyl-4-sulfanylidenepentanoyl)piperidine-1-carboxylate is sourced from PubChem (CID 158507429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).