benzyl 4-[acetyl(phenylmethoxy)amino]-1-(2-thiophen-2-ylethyl)piperidine-4-carboxylate

C28H32N2O4S — CID 23324776

IUPACbenzyl 4-[acetyl(phenylmethoxy)amino]-1-(2-thiophen-2-ylethyl)piperidine-4-carboxylate
SMILESCC(=O)N(OCc1ccccc1)C1(C(=O)OCc2ccccc2)CCN(CCc2cccs2)CC1
InChIInChI=1S/C28H32N2O4S/c1-23(31)30(34-22-25-11-6-3-7-12-25)28(27(32)33-21-24-9-4-2-5-10-24)15-18-29(19-16-28)17-14-26-13-8-20-35-26/h2-13,20H,14-19,21-22H2,1H3
InChIKeyWKIHVFDDYWIKBY-UHFFFAOYSA-N
MW492.64 g/mol
LogP4.85
Rot. Bonds10

About benzyl 4-[acetyl(phenylmethoxy)amino]-1-(2-thiophen-2-ylethyl)piperidine-4-carboxylate

benzyl 4-[acetyl(phenylmethoxy)amino]-1-(2-thiophen-2-ylethyl)piperidine-4-carboxylate (PubChem CID 23324776) has the molecular formula C28H32N2O4S and a molecular weight of 492.64 g/mol. Its IUPAC name is benzyl 4-[acetyl(phenylmethoxy)amino]-1-(2-thiophen-2-ylethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[acetyl(phenylmethoxy)amino]-1-(2-thiophen-2-ylethyl)piperidine-4-carboxylate
PubChem CID23324776
Molecular FormulaC28H32N2O4S
Molecular Weight492.64 g/mol
Exact Mass492.21
IUPAC Namebenzyl 4-[acetyl(phenylmethoxy)amino]-1-(2-thiophen-2-ylethyl)piperidine-4-carboxylate
SMILESCC(=O)N(OCc1ccccc1)C1(C(=O)OCc2ccccc2)CCN(CCc2cccs2)CC1
InChIInChI=1S/C28H32N2O4S/c1-23(31)30(34-22-25-11-6-3-7-12-25)28(27(32)33-21-24-9-4-2-5-10-24)15-18-29(19-16-28)17-14-26-13-8-20-35-26/h2-13,20H,14-19,21-22H2,1H3
InChIKeyWKIHVFDDYWIKBY-UHFFFAOYSA-N
XLogP4.85
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.64
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-phenylethyl)piperidine-4-carboxylate
CID 23324834
methyl 4-[acetyl(phenylmethoxy)amino]-1-(2-phenylpropyl)piperidine-4-carboxylate;oxalic acid
CID 88677030
bis(methyl 4-[acetyl(phenylmethoxy)amino]-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]piperidine-4-carboxylate);oxalic acid
CID 173411863
3-amino-N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide
CID 156786663
benzyl 4-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate
CID 110818649
2-oxobutyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 163899623
benzyl 4-thiophen-2-ylbutanoate
CID 78759392
ethyl 4-(methylamino)-1-(2-phenylethyl)piperidine-4-carboxylate
CID 60791020
2-[[(3S)-3-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-yl]amino]acetic acid
CID 129324249
hexanedioic acid;N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide
CID 53340920
benzyl 1,4-dimethylpiperidine-4-carboxylate
CID 21050575
benzyl 2-(thiophen-2-ylmethyl)butanoate
CID 132501737

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[acetyl(phenylmethoxy)amino]-1-(2-thiophen-2-ylethyl)piperidine-4-carboxylate?
The IUPAC name of benzyl 4-[acetyl(phenylmethoxy)amino]-1-(2-thiophen-2-ylethyl)piperidine-4-carboxylate (CID 23324776) is benzyl 4-[acetyl(phenylmethoxy)amino]-1-(2-thiophen-2-ylethyl)piperidine-4-carboxylate.
What is the SMILES notation for benzyl 4-[acetyl(phenylmethoxy)amino]-1-(2-thiophen-2-ylethyl)piperidine-4-carboxylate?
The canonical SMILES for benzyl 4-[acetyl(phenylmethoxy)amino]-1-(2-thiophen-2-ylethyl)piperidine-4-carboxylate is CC(=O)N(OCc1ccccc1)C1(C(=O)OCc2ccccc2)CCN(CCc2cccs2)CC1.
What is the InChIKey of benzyl 4-[acetyl(phenylmethoxy)amino]-1-(2-thiophen-2-ylethyl)piperidine-4-carboxylate?
The InChIKey is WKIHVFDDYWIKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4S/c1-23(31)30(34-22-25-11-6-3-7-12-25)28(27(32)33-21-24-9-4-2-5-10-24)15-18-29(19-16-28)17-14-26-13-8-20-35-26/h2-13,20H,14-19,21-22H2,1H3.
What are the key properties of benzyl 4-[acetyl(phenylmethoxy)amino]-1-(2-thiophen-2-ylethyl)piperidine-4-carboxylate?
benzyl 4-[acetyl(phenylmethoxy)amino]-1-(2-thiophen-2-ylethyl)piperidine-4-carboxylate has a molecular weight of 492.64 g/mol, XLogP of 4.85, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[acetyl(phenylmethoxy)amino]-1-(2-thiophen-2-ylethyl)piperidine-4-carboxylate is sourced from PubChem (CID 23324776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).