tert-butyl 2-[2-[(2-cyanophenyl)methylsulfanyl]ethylcarbamoyl]piperidine-1-carboxylate

C21H29N3O3S — CID 141027104

IUPACtert-butyl 2-[2-[(2-cyanophenyl)methylsulfanyl]ethylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1C(=O)NCCSCc1ccccc1C#N
InChIInChI=1S/C21H29N3O3S/c1-21(2,3)27-20(26)24-12-7-6-10-18(24)19(25)23-11-13-28-15-17-9-5-4-8-16(17)14-22/h4-5,8-9,18H,6-7,10-13,15H2,1-3H3,(H,23,25)
InChIKeyUNMJXIHTBFFNNO-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.70
Rot. Bonds6

About tert-butyl 2-[2-[(2-cyanophenyl)methylsulfanyl]ethylcarbamoyl]piperidine-1-carboxylate

tert-butyl 2-[2-[(2-cyanophenyl)methylsulfanyl]ethylcarbamoyl]piperidine-1-carboxylate (PubChem CID 141027104) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is tert-butyl 2-[2-[(2-cyanophenyl)methylsulfanyl]ethylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(2-cyanophenyl)methylsulfanyl]ethylcarbamoyl]piperidine-1-carboxylate
PubChem CID141027104
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Nametert-butyl 2-[2-[(2-cyanophenyl)methylsulfanyl]ethylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1C(=O)NCCSCc1ccccc1C#N
InChIInChI=1S/C21H29N3O3S/c1-21(2,3)27-20(26)24-12-7-6-10-18(24)19(25)23-11-13-28-15-17-9-5-4-8-16(17)14-22/h4-5,8-9,18H,6-7,10-13,15H2,1-3H3,(H,23,25)
InChIKeyUNMJXIHTBFFNNO-UHFFFAOYSA-N
XLogP3.70
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.70
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(2-cyanophenyl)methylsulfanyl]ethylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[(2-cyanophenyl)methylsulfanyl]ethylcarbamoyl]piperidine-1-carboxylate (CID 141027104) is tert-butyl 2-[2-[(2-cyanophenyl)methylsulfanyl]ethylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[(2-cyanophenyl)methylsulfanyl]ethylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[(2-cyanophenyl)methylsulfanyl]ethylcarbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1C(=O)NCCSCc1ccccc1C#N.
What is the InChIKey of tert-butyl 2-[2-[(2-cyanophenyl)methylsulfanyl]ethylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is UNMJXIHTBFFNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-21(2,3)27-20(26)24-12-7-6-10-18(24)19(25)23-11-13-28-15-17-9-5-4-8-16(17)14-22/h4-5,8-9,18H,6-7,10-13,15H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl 2-[2-[(2-cyanophenyl)methylsulfanyl]ethylcarbamoyl]piperidine-1-carboxylate?
tert-butyl 2-[2-[(2-cyanophenyl)methylsulfanyl]ethylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 403.55 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[(2-cyanophenyl)methylsulfanyl]ethylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 141027104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).