benzyl N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-propan-2-ylsulfanylethyl]carbamate

C22H27N3O5S — CID 44757462

IUPACbenzyl N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-propan-2-ylsulfanylethyl]carbamate
SMILESCC(C)SC(NC(=O)OCc1ccccc1)C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C22H27N3O5S/c1-16(2)31-19(23-22(28)30-15-17-7-4-3-5-8-17)21(27)25-12-10-24(11-13-25)20(26)18-9-6-14-29-18/h3-9,14,16,19H,10-13,15H2,1-2H3,(H,23,28)
InChIKeyKVKZJZFKCINWHB-UHFFFAOYSA-N
MW445.54 g/mol
LogP2.96
Rot. Bonds7

About benzyl N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-propan-2-ylsulfanylethyl]carbamate

benzyl N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-propan-2-ylsulfanylethyl]carbamate (PubChem CID 44757462) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is benzyl N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-propan-2-ylsulfanylethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-propan-2-ylsulfanylethyl]carbamate
PubChem CID44757462
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Namebenzyl N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-propan-2-ylsulfanylethyl]carbamate
SMILESCC(C)SC(NC(=O)OCc1ccccc1)C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C22H27N3O5S/c1-16(2)31-19(23-22(28)30-15-17-7-4-3-5-8-17)21(27)25-12-10-24(11-13-25)20(26)18-9-6-14-29-18/h3-9,14,16,19H,10-13,15H2,1-2H3,(H,23,28)
InChIKeyKVKZJZFKCINWHB-UHFFFAOYSA-N
XLogP2.96
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119673057
3-amino-1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride
CID 119673047
benzyl N-[(2S)-1-oxo-1-[16-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propan-2-yl]carbamate
CID 13291357
2-[4-(furan-2-carbonyl)piperazin-1-yl]-N-(1-phenylethyl)propanamide
CID 46162177
N-butan-2-yl-3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropanamide
CID 108941800
benzyl N-[(2S)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamate
CID 93481132
benzyl N-(3-methyl-1-morpholin-4-yl-1-oxopentan-2-yl)carbamate
CID 51149564
2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 51305621
N-benzhydryl-4-(furan-2-carbonyl)piperazine-1-carbothioamide
CID 3573724
benzyl N-[(2S)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86803179
benzyl N-[1-[[2-oxo-2-[4,7,10,13,16-pentakis[2-[bis[1-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]-1,4,7,10,13,16-hexazacyclooctadec-1-yl]ethyl]-[1-(phenylmethoxycarbonylamino)ethyl]amino]ethyl]carbamate
CID 20663665
1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methyl-3-phenylpentan-1-one
CID 110316558

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-propan-2-ylsulfanylethyl]carbamate?
The IUPAC name of benzyl N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-propan-2-ylsulfanylethyl]carbamate (CID 44757462) is benzyl N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-propan-2-ylsulfanylethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-propan-2-ylsulfanylethyl]carbamate?
The canonical SMILES for benzyl N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-propan-2-ylsulfanylethyl]carbamate is CC(C)SC(NC(=O)OCc1ccccc1)C(=O)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of benzyl N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-propan-2-ylsulfanylethyl]carbamate?
The InChIKey is KVKZJZFKCINWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-16(2)31-19(23-22(28)30-15-17-7-4-3-5-8-17)21(27)25-12-10-24(11-13-25)20(26)18-9-6-14-29-18/h3-9,14,16,19H,10-13,15H2,1-2H3,(H,23,28).
What are the key properties of benzyl N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-propan-2-ylsulfanylethyl]carbamate?
benzyl N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-propan-2-ylsulfanylethyl]carbamate has a molecular weight of 445.54 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-propan-2-ylsulfanylethyl]carbamate is sourced from PubChem (CID 44757462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).