oxolan-2-ylmethyl 2-[1-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate

C22H27N3O6S — CID 4941151

IUPACoxolan-2-ylmethyl 2-[1-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCOc1ccccc1C=CC(=O)NC(=S)N1CCNC(=O)C1CC(=O)OCC1CCCO1
InChIInChI=1S/C22H27N3O6S/c1-29-18-7-3-2-5-15(18)8-9-19(26)24-22(32)25-11-10-23-21(28)17(25)13-20(27)31-14-16-6-4-12-30-16/h2-3,5,7-9,16-17H,4,6,10-14H2,1H3,(H,23,28)(H,24,26,32)
InChIKeyCHNWTYQBTCDSAK-UHFFFAOYSA-N
MW461.54 g/mol
LogP1.02
Rot. Bonds7

About oxolan-2-ylmethyl 2-[1-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate

oxolan-2-ylmethyl 2-[1-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 4941151) has the molecular formula C22H27N3O6S and a molecular weight of 461.54 g/mol. Its IUPAC name is oxolan-2-ylmethyl 2-[1-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 2-[1-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID4941151
Molecular FormulaC22H27N3O6S
Molecular Weight461.54 g/mol
Exact Mass461.16
IUPAC Nameoxolan-2-ylmethyl 2-[1-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCOc1ccccc1C=CC(=O)NC(=S)N1CCNC(=O)C1CC(=O)OCC1CCCO1
InChIInChI=1S/C22H27N3O6S/c1-29-18-7-3-2-5-15(18)8-9-19(26)24-22(32)25-11-10-23-21(28)17(25)13-20(27)31-14-16-6-4-12-30-16/h2-3,5,7-9,16-17H,4,6,10-14H2,1H3,(H,23,28)(H,24,26,32)
InChIKeyCHNWTYQBTCDSAK-UHFFFAOYSA-N
XLogP1.02
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

oxolan-2-ylmethyl 2-[1-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 6234787
benzyl 2-[1-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4927875
dodecyl 2-[1-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17086515
[(2R)-oxolan-2-yl]methyl 2-[(2R)-1-[(2-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 42426669
[(2S)-oxolan-2-yl]methyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 9293164
oxolan-2-ylmethyl 2-[1-[[4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4937580
oxolan-2-ylmethyl 2-[1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4941097
oxolan-2-ylmethyl 2-[1-[(3-bromo-4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4956135
methyl 2-[3-oxo-1-(3-phenylprop-2-enoylcarbamothioyl)piperazin-2-yl]acetate
CID 4927019
ethyl 2-[1-[3-(3,4-dimethoxyphenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4552183
oxolan-2-ylmethyl 2-[1-[[3-bromo-4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17339742
butyl 2-[1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 6235382

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 2-[1-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of oxolan-2-ylmethyl 2-[1-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 4941151) is oxolan-2-ylmethyl 2-[1-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for oxolan-2-ylmethyl 2-[1-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for oxolan-2-ylmethyl 2-[1-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate is COc1ccccc1C=CC(=O)NC(=S)N1CCNC(=O)C1CC(=O)OCC1CCCO1.
What is the InChIKey of oxolan-2-ylmethyl 2-[1-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is CHNWTYQBTCDSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6S/c1-29-18-7-3-2-5-15(18)8-9-19(26)24-22(32)25-11-10-23-21(28)17(25)13-20(27)31-14-16-6-4-12-30-16/h2-3,5,7-9,16-17H,4,6,10-14H2,1H3,(H,23,28)(H,24,26,32).
What are the key properties of oxolan-2-ylmethyl 2-[1-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate?
oxolan-2-ylmethyl 2-[1-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 461.54 g/mol, XLogP of 1.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 2-[1-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 4941151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).