N-(2-tert-butylsulfanylethyl)-4-(furan-2-ylmethyl)piperazine-1-carboxamide

C16H27N3O2S — CID 86884757

IUPACN-(2-tert-butylsulfanylethyl)-4-(furan-2-ylmethyl)piperazine-1-carboxamide
SMILESCC(C)(C)SCCNC(=O)N1CCN(Cc2ccco2)CC1
InChIInChI=1S/C16H27N3O2S/c1-16(2,3)22-12-6-17-15(20)19-9-7-18(8-10-19)13-14-5-4-11-21-14/h4-5,11H,6-10,12-13H2,1-3H3,(H,17,20)
InChIKeyUBTZOBRSQMNAHU-UHFFFAOYSA-N
MW325.48 g/mol
LogP2.64
Rot. Bonds5

About N-(2-tert-butylsulfanylethyl)-4-(furan-2-ylmethyl)piperazine-1-carboxamide

N-(2-tert-butylsulfanylethyl)-4-(furan-2-ylmethyl)piperazine-1-carboxamide (PubChem CID 86884757) has the molecular formula C16H27N3O2S and a molecular weight of 325.48 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-4-(furan-2-ylmethyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-4-(furan-2-ylmethyl)piperazine-1-carboxamide
PubChem CID86884757
Molecular FormulaC16H27N3O2S
Molecular Weight325.48 g/mol
Exact Mass325.18
IUPAC NameN-(2-tert-butylsulfanylethyl)-4-(furan-2-ylmethyl)piperazine-1-carboxamide
SMILESCC(C)(C)SCCNC(=O)N1CCN(Cc2ccco2)CC1
InChIInChI=1S/C16H27N3O2S/c1-16(2,3)22-12-6-17-15(20)19-9-7-18(8-10-19)13-14-5-4-11-21-14/h4-5,11H,6-10,12-13H2,1-3H3,(H,17,20)
InChIKeyUBTZOBRSQMNAHU-UHFFFAOYSA-N
XLogP2.64
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(furan-2-ylmethyl)-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 113106387
1-[4-(furan-2-ylmethyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 17249414
N-[(2-tert-butyloxan-3-yl)methyl]-4-(furan-2-ylmethyl)piperazine-1-carboxamide
CID 86972547
N-[(4-chlorophenyl)methyl]-4-(furan-2-ylmethyl)piperazine-1-carboxamide
CID 113106373
1-[4-(furan-2-ylmethyl)piperazin-1-yl]butane-1,3-dione
CID 54876665
tert-butyl N-[4-[[4-(furan-2-ylmethyl)piperazine-1-carbonyl]amino]phenyl]carbamate
CID 86892866
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-ylmethyl)piperazine-1-carboxamide;formic acid
CID 154908208
4-(furan-2-ylmethyl)-N-naphthalen-1-ylpiperazine-1-carboxamide
CID 17379875
4-(furan-2-ylmethyl)-N-(oxolan-3-ylmethyl)piperazine-1-carboxamide
CID 53498467
4-(furan-2-ylmethyl)-N-[(4-phenyloxan-4-yl)methyl]piperazine-1-carboxamide
CID 119070855
2-amino-2-ethyl-1-[4-(furan-2-ylmethyl)piperazin-1-yl]butan-1-one
CID 79810335
N-(2,3-dimethylphenyl)-4-(furan-2-ylmethyl)piperazine-1-carboxamide
CID 113106397

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfanylethyl)-4-(furan-2-ylmethyl)piperazine-1-carboxamide?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-4-(furan-2-ylmethyl)piperazine-1-carboxamide (CID 86884757) is N-(2-tert-butylsulfanylethyl)-4-(furan-2-ylmethyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-4-(furan-2-ylmethyl)piperazine-1-carboxamide?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-4-(furan-2-ylmethyl)piperazine-1-carboxamide is CC(C)(C)SCCNC(=O)N1CCN(Cc2ccco2)CC1.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-4-(furan-2-ylmethyl)piperazine-1-carboxamide?
The InChIKey is UBTZOBRSQMNAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2S/c1-16(2,3)22-12-6-17-15(20)19-9-7-18(8-10-19)13-14-5-4-11-21-14/h4-5,11H,6-10,12-13H2,1-3H3,(H,17,20).
What are the key properties of N-(2-tert-butylsulfanylethyl)-4-(furan-2-ylmethyl)piperazine-1-carboxamide?
N-(2-tert-butylsulfanylethyl)-4-(furan-2-ylmethyl)piperazine-1-carboxamide has a molecular weight of 325.48 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfanylethyl)-4-(furan-2-ylmethyl)piperazine-1-carboxamide is sourced from PubChem (CID 86884757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).