3-methylbutyl 2-[1-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate

C23H31N3O6S — CID 17079987

IUPAC3-methylbutyl 2-[1-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCOc1ccc(/C=C/C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCC(C)C)cc1OC
InChIInChI=1S/C23H31N3O6S/c1-15(2)9-12-32-21(28)14-17-22(29)24-10-11-26(17)23(33)25-20(27)8-6-16-5-7-18(30-3)19(13-16)31-4/h5-8,13,15,17H,9-12,14H2,1-4H3,(H,24,29)(H,25,27,33)/b8-6+
InChIKeyCLIWLLMJYBNCLC-SOFGYWHQSA-N
MW477.58 g/mol
LogP1.90
Rot. Bonds9

About 3-methylbutyl 2-[1-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate

3-methylbutyl 2-[1-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 17079987) has the molecular formula C23H31N3O6S and a molecular weight of 477.58 g/mol. Its IUPAC name is 3-methylbutyl 2-[1-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name3-methylbutyl 2-[1-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID17079987
Molecular FormulaC23H31N3O6S
Molecular Weight477.58 g/mol
Exact Mass477.19
IUPAC Name3-methylbutyl 2-[1-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCOc1ccc(/C=C/C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCC(C)C)cc1OC
InChIInChI=1S/C23H31N3O6S/c1-15(2)9-12-32-21(28)14-17-22(29)24-10-11-26(17)23(33)25-20(27)8-6-16-5-7-18(30-3)19(13-16)31-4/h5-8,13,15,17H,9-12,14H2,1-4H3,(H,24,29)(H,25,27,33)/b8-6+
InChIKeyCLIWLLMJYBNCLC-SOFGYWHQSA-N
XLogP1.90
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 51.90
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

ethyl 2-[1-[3-(3,4-dimethoxyphenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4552183
3-methylbutyl 2-[1-[(3-bromo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17079973
methyl 2-[3-oxo-1-(3-phenylprop-2-enoylcarbamothioyl)piperazin-2-yl]acetate
CID 4927019
3-methylbutyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 54791640
dodecyl 2-[1-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17086515
3-methylbutyl 2-[1-[[2-(4-chlorophenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17080007
2-methoxyethyl 2-[1-[[4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959396
3-methylbutyl 2-[3-oxo-1-[(4-phenylbenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 17079951
benzyl 2-[1-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4927875
2-phenylethyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4947708
ethyl 2-[3-oxo-1-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)piperazin-2-yl]acetate
CID 4544194
pentyl 2-[1-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17176314

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-[1-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 3-methylbutyl 2-[1-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 17079987) is 3-methylbutyl 2-[1-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 3-methylbutyl 2-[1-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 3-methylbutyl 2-[1-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate is COc1ccc(/C=C/C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCC(C)C)cc1OC.
What is the InChIKey of 3-methylbutyl 2-[1-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is CLIWLLMJYBNCLC-SOFGYWHQSA-N. The full InChI is InChI=1S/C23H31N3O6S/c1-15(2)9-12-32-21(28)14-17-22(29)24-10-11-26(17)23(33)25-20(27)8-6-16-5-7-18(30-3)19(13-16)31-4/h5-8,13,15,17H,9-12,14H2,1-4H3,(H,24,29)(H,25,27,33)/b8-6+.
What are the key properties of 3-methylbutyl 2-[1-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
3-methylbutyl 2-[1-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 477.58 g/mol, XLogP of 1.90, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-[1-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17079987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).