methyl 4-[[[(2R)-2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]propanoyl]amino]methyl]benzoate

C25H30N4O3S — CID 29422757

IUPACmethyl 4-[[[(2R)-2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]propanoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)[C@@H](C)N2CCN([C@@H](C)c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C25H30N4O3S/c1-17(23(30)26-16-19-8-10-20(11-9-19)25(31)32-3)28-12-14-29(15-13-28)18(2)24-27-21-6-4-5-7-22(21)33-24/h4-11,17-18H,12-16H2,1-3H3,(H,26,30)/t17-,18+/m1/s1
InChIKeyMVPXWAGFWPSETJ-MSOLQXFVSA-N
MW466.61 g/mol
LogP3.47
Rot. Bonds7

About methyl 4-[[[(2R)-2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]propanoyl]amino]methyl]benzoate

methyl 4-[[[(2R)-2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]propanoyl]amino]methyl]benzoate (PubChem CID 29422757) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is methyl 4-[[[(2R)-2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]propanoyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[(2R)-2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]propanoyl]amino]methyl]benzoate
PubChem CID29422757
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC Namemethyl 4-[[[(2R)-2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]propanoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)[C@@H](C)N2CCN([C@@H](C)c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C25H30N4O3S/c1-17(23(30)26-16-19-8-10-20(11-9-19)25(31)32-3)28-12-14-29(15-13-28)18(2)24-27-21-6-4-5-7-22(21)33-24/h4-11,17-18H,12-16H2,1-3H3,(H,26,30)/t17-,18+/m1/s1
InChIKeyMVPXWAGFWPSETJ-MSOLQXFVSA-N
XLogP3.47
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[[(2R)-2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]propanoyl]amino]methyl]benzoate with MolForge

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Related Compounds

1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]ethanone
CID 47110924
(2R)-N-(1-adamantyl)-2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]propanamide
CID 30735493
methyl 4-[[2-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]methyl]benzoate
CID 60510128
methyl 4-[[3-(1,3-benzothiazol-2-yl)prop-2-enoylamino]methyl]benzoate
CID 76859833
methyl 4-[[2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]propanoylamino]methyl]benzoate
CID 60614224
methyl 4-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]benzoate
CID 75740175
2-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-N-pentan-3-ylacetamide
CID 30621769
methyl 4-[[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]propanoylamino]methyl]benzoate
CID 55486707
[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 42887209
benzyl N-[(2R)-1-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 39969779
(2R)-N-[(4-methoxyphenyl)methyl]-2-(4-phenylpiperazin-1-yl)propanamide
CID 40680683
(2S)-N-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)propanamide
CID 1439182

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(2R)-2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]propanoyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[(2R)-2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]propanoyl]amino]methyl]benzoate (CID 29422757) is methyl 4-[[[(2R)-2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]propanoyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[(2R)-2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]propanoyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[(2R)-2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]propanoyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)[C@@H](C)N2CCN([C@@H](C)c3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of methyl 4-[[[(2R)-2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]propanoyl]amino]methyl]benzoate?
The InChIKey is MVPXWAGFWPSETJ-MSOLQXFVSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-17(23(30)26-16-19-8-10-20(11-9-19)25(31)32-3)28-12-14-29(15-13-28)18(2)24-27-21-6-4-5-7-22(21)33-24/h4-11,17-18H,12-16H2,1-3H3,(H,26,30)/t17-,18+/m1/s1.
What are the key properties of methyl 4-[[[(2R)-2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]propanoyl]amino]methyl]benzoate?
methyl 4-[[[(2R)-2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]propanoyl]amino]methyl]benzoate has a molecular weight of 466.61 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(2R)-2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]propanoyl]amino]methyl]benzoate is sourced from PubChem (CID 29422757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).