methyl 2-[1-[2-[[(4-methylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate

C21H25N3O4S — CID 46614504

IUPACmethyl 2-[1-[2-[[(4-methylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)CC1C(=O)NCCN1CC(=O)NC(c1ccc(C)cc1)c1cccs1
InChIInChI=1S/C21H25N3O4S/c1-14-5-7-15(8-6-14)20(17-4-3-11-29-17)23-18(25)13-24-10-9-22-21(27)16(24)12-19(26)28-2/h3-8,11,16,20H,9-10,12-13H2,1-2H3,(H,22,27)(H,23,25)
InChIKeyGEQCUGWZRGTPLC-UHFFFAOYSA-N
MW415.52 g/mol
LogP1.63
Rot. Bonds7

About methyl 2-[1-[2-[[(4-methylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate

methyl 2-[1-[2-[[(4-methylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 46614504) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is methyl 2-[1-[2-[[(4-methylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[2-[[(4-methylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
PubChem CID46614504
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Namemethyl 2-[1-[2-[[(4-methylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)CC1C(=O)NCCN1CC(=O)NC(c1ccc(C)cc1)c1cccs1
InChIInChI=1S/C21H25N3O4S/c1-14-5-7-15(8-6-14)20(17-4-3-11-29-17)23-18(25)13-24-10-9-22-21(27)16(24)12-19(26)28-2/h3-8,11,16,20H,9-10,12-13H2,1-2H3,(H,22,27)(H,23,25)
InChIKeyGEQCUGWZRGTPLC-UHFFFAOYSA-N
XLogP1.63
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[1-[2-[[(4-methylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate with MolForge

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Related Compounds

methyl 2-[1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 46820560
methyl 2-[(2R)-3-oxo-1-[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl]piperazin-2-yl]acetate
CID 124823842
methyl 2-[(2R)-3-oxo-1-[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]piperazin-2-yl]acetate
CID 98598564
methyl 2-[(2S)-1-[2-(benzylamino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 8560174
methyl 2-[1-[2-(3-iodoanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 46820582
methyl 2-[(2S)-1-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 8560905
2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
CID 111123159
2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
CID 18088811
ethyl 4-[[2-[(2R)-2-(2-methoxy-2-oxoethyl)-3-oxopiperazin-1-yl]acetyl]amino]benzoate
CID 8561303
2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
CID 18775060
2-(3-oxopiperazin-1-yl)-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 8549245
methyl 2-[(2R)-1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 8561434

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-[[(4-methylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of methyl 2-[1-[2-[[(4-methylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate (CID 46614504) is methyl 2-[1-[2-[[(4-methylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-[2-[[(4-methylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-[2-[[(4-methylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate is COC(=O)CC1C(=O)NCCN1CC(=O)NC(c1ccc(C)cc1)c1cccs1.
What is the InChIKey of methyl 2-[1-[2-[[(4-methylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is GEQCUGWZRGTPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-14-5-7-15(8-6-14)20(17-4-3-11-29-17)23-18(25)13-24-10-9-22-21(27)16(24)12-19(26)28-2/h3-8,11,16,20H,9-10,12-13H2,1-2H3,(H,22,27)(H,23,25).
What are the key properties of methyl 2-[1-[2-[[(4-methylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
methyl 2-[1-[2-[[(4-methylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 415.52 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-[[(4-methylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 46614504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).