methyl 1-[2-[[4-[(E)-4-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]but-3-enyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]acetyl]pyrrolidine-2-carboxylate

C29H31N5O4S — CID 143888115

IUPACmethyl 1-[2-[[4-[(E)-4-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]but-3-enyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)CNC1NC(CC/C=C/c2cccc(-c3nc4ccccc4[nH]c3=O)c2)=CS1
InChIInChI=1S/C29H31N5O4S/c1-38-28(37)24-14-7-15-34(24)25(35)17-30-29-31-21(18-39-29)11-3-2-8-19-9-6-10-20(16-19)26-27(36)33-23-13-5-4-12-22(23)32-26/h2,4-6,8-10,12-13,16,18,24,29-31H,3,7,11,14-15,17H2,1H3,(H,33,36)/b8-2+
InChIKeyKZFVBMYNWRPHMN-KRXBUXKQSA-N
MW545.67 g/mol
LogP3.60
Rot. Bonds9

About methyl 1-[2-[[4-[(E)-4-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]but-3-enyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]acetyl]pyrrolidine-2-carboxylate

methyl 1-[2-[[4-[(E)-4-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]but-3-enyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]acetyl]pyrrolidine-2-carboxylate (PubChem CID 143888115) has the molecular formula C29H31N5O4S and a molecular weight of 545.67 g/mol. Its IUPAC name is methyl 1-[2-[[4-[(E)-4-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]but-3-enyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[[4-[(E)-4-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]but-3-enyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]acetyl]pyrrolidine-2-carboxylate
PubChem CID143888115
Molecular FormulaC29H31N5O4S
Molecular Weight545.67 g/mol
Exact Mass545.21
IUPAC Namemethyl 1-[2-[[4-[(E)-4-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]but-3-enyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)CNC1NC(CC/C=C/c2cccc(-c3nc4ccccc4[nH]c3=O)c2)=CS1
InChIInChI=1S/C29H31N5O4S/c1-38-28(37)24-14-7-15-34(24)25(35)17-30-29-31-21(18-39-29)11-3-2-8-19-9-6-10-20(16-19)26-27(36)33-23-13-5-4-12-22(23)32-26/h2,4-6,8-10,12-13,16,18,24,29-31H,3,7,11,14-15,17H2,1H3,(H,33,36)/b8-2+
InChIKeyKZFVBMYNWRPHMN-KRXBUXKQSA-N
XLogP3.60
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.67
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 1-[2-[[4-[(E)-4-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]but-3-enyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]acetyl]pyrrolidine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-[2-[[4-[(E)-4-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]but-3-enyl]-1,3-thiazol-2-yl]amino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane
CID 143888280
1-[2-[[2,2-difluoro-4-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]butoxy]carbonylamino]acetyl]pyrrolidine-2-carboxylic acid;2-methylpropane
CID 143807094
1-[2-[[2,2-dimethyl-3-[3-(3-oxo-4H-quinoxalin-2-yl)phenoxy]propoxy]carbonylamino]acetyl]pyrrolidine-2-carboxylic acid;2-methylpropane
CID 143807037
3-[3-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-1H-quinoxalin-2-one
CID 72929082
1-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one
CID 52949672
N-[2-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 25405874
N-[2-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 25405873
methyl (2R)-1-[2-(3-hydroxyphenyl)acetyl]piperidine-2-carboxylate
CID 115535987
methyl 1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 43410235
methyl 1-[(E)-3-(3-bromophenyl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 43410247
methyl 1-[3-(3-aminophenyl)propanoyl]pyrrolidine-2-carboxylate
CID 80704732
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 43841790

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[[4-[(E)-4-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]but-3-enyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[2-[[4-[(E)-4-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]but-3-enyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]acetyl]pyrrolidine-2-carboxylate (CID 143888115) is methyl 1-[2-[[4-[(E)-4-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]but-3-enyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[2-[[4-[(E)-4-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]but-3-enyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[2-[[4-[(E)-4-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]but-3-enyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]acetyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)CNC1NC(CC/C=C/c2cccc(-c3nc4ccccc4[nH]c3=O)c2)=CS1.
What is the InChIKey of methyl 1-[2-[[4-[(E)-4-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]but-3-enyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]acetyl]pyrrolidine-2-carboxylate?
The InChIKey is KZFVBMYNWRPHMN-KRXBUXKQSA-N. The full InChI is InChI=1S/C29H31N5O4S/c1-38-28(37)24-14-7-15-34(24)25(35)17-30-29-31-21(18-39-29)11-3-2-8-19-9-6-10-20(16-19)26-27(36)33-23-13-5-4-12-22(23)32-26/h2,4-6,8-10,12-13,16,18,24,29-31H,3,7,11,14-15,17H2,1H3,(H,33,36)/b8-2+.
What are the key properties of methyl 1-[2-[[4-[(E)-4-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]but-3-enyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]acetyl]pyrrolidine-2-carboxylate?
methyl 1-[2-[[4-[(E)-4-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]but-3-enyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]acetyl]pyrrolidine-2-carboxylate has a molecular weight of 545.67 g/mol, XLogP of 3.60, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[[4-[(E)-4-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]but-3-enyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 143888115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).