[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate

C20H23NO3S2 — CID 7416764

IUPAC[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
SMILESCC1CCN(C(=O)[C@@H](C)OC(=O)/C(=C/c2cccs2)c2cccs2)CC1
InChIInChI=1S/C20H23NO3S2/c1-14-7-9-21(10-8-14)19(22)15(2)24-20(23)17(18-6-4-12-26-18)13-16-5-3-11-25-16/h3-6,11-15H,7-10H2,1-2H3/b17-13+/t15-/m1/s1
InChIKeyBCNZHNIFPQPXEZ-OVGFGYAMSA-N
MW389.54 g/mol
LogP4.54
Rot. Bonds5

About [(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate

[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate (PubChem CID 7416764) has the molecular formula C20H23NO3S2 and a molecular weight of 389.54 g/mol. Its IUPAC name is [(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
PubChem CID7416764
Molecular FormulaC20H23NO3S2
Molecular Weight389.54 g/mol
Exact Mass389.11
IUPAC Name[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
SMILESCC1CCN(C(=O)[C@@H](C)OC(=O)/C(=C/c2cccs2)c2cccs2)CC1
InChIInChI=1S/C20H23NO3S2/c1-14-7-9-21(10-8-14)19(22)15(2)24-20(23)17(18-6-4-12-26-18)13-16-5-3-11-25-16/h3-6,11-15H,7-10H2,1-2H3/b17-13+/t15-/m1/s1
InChIKeyBCNZHNIFPQPXEZ-OVGFGYAMSA-N
XLogP4.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819586
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819527
propan-2-yl 4-methyl-N-(thiophene-2-carbonyl)piperidine-1-carboximidate
CID 7418681
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819801
1-(4-methylpiperidin-1-yl)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 78795769
ethane;(4-methylpiperidin-1-yl)-thiophen-2-ylmethanone
CID 142506623
(1-morpholin-4-yl-1-oxopropan-2-yl) 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 55379719
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8938647
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 7416869
[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8971018
ethyl 1-[2-[(E)-3-thiophen-2-ylprop-2-enoyl]oxypropanoyl]piperidine-4-carboxylate
CID 55314123
(2-oxo-2-piperidin-1-ylethyl) (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 2363001

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The IUPAC name of [(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate (CID 7416764) is [(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate.
What is the SMILES notation for [(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The canonical SMILES for [(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate is CC1CCN(C(=O)[C@@H](C)OC(=O)/C(=C/c2cccs2)c2cccs2)CC1.
What is the InChIKey of [(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The InChIKey is BCNZHNIFPQPXEZ-OVGFGYAMSA-N. The full InChI is InChI=1S/C20H23NO3S2/c1-14-7-9-21(10-8-14)19(22)15(2)24-20(23)17(18-6-4-12-26-18)13-16-5-3-11-25-16/h3-6,11-15H,7-10H2,1-2H3/b17-13+/t15-/m1/s1.
What are the key properties of [(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate has a molecular weight of 389.54 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate is sourced from PubChem (CID 7416764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).