[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate

C22H25NO3S — CID 8660763

IUPAC[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
SMILESCc1cccc(/C=C(/C(=O)OCC(=O)N2CCC[C@@H](C)C2)c2cccs2)c1
InChIInChI=1S/C22H25NO3S/c1-16-6-3-8-18(12-16)13-19(20-9-5-11-27-20)22(25)26-15-21(24)23-10-4-7-17(2)14-23/h3,5-6,8-9,11-13,17H,4,7,10,14-15H2,1-2H3/b19-13+/t17-/m1/s1
InChIKeyPCVGSACQPBBVDQ-HNMKQIAWSA-N
MW383.51 g/mol
LogP4.40
Rot. Bonds5

About [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate

[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate (PubChem CID 8660763) has the molecular formula C22H25NO3S and a molecular weight of 383.51 g/mol. Its IUPAC name is [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
PubChem CID8660763
Molecular FormulaC22H25NO3S
Molecular Weight383.51 g/mol
Exact Mass383.16
IUPAC Name[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
SMILESCc1cccc(/C=C(/C(=O)OCC(=O)N2CCC[C@@H](C)C2)c2cccs2)c1
InChIInChI=1S/C22H25NO3S/c1-16-6-3-8-18(12-16)13-19(20-9-5-11-27-20)22(25)26-15-21(24)23-10-4-7-17(2)14-23/h3,5-6,8-9,11-13,17H,4,7,10,14-15H2,1-2H3/b19-13+/t17-/m1/s1
InChIKeyPCVGSACQPBBVDQ-HNMKQIAWSA-N
XLogP4.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8632833
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819801
3-(3-methylphenyl)-1-(3-methylpiperidin-1-yl)-2-thiophen-2-ylprop-2-en-1-one
CID 74652739
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8660788
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methylbenzoate
CID 2401543
(2-oxo-2-piperidin-1-ylethyl) (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 2363001
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8660823
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 7416869
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 16536941
[2-(2,6-difluoroanilino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8660745
[2-[benzyl(methyl)amino]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8660735
[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8632845

Frequently Asked Questions

What is the IUPAC name of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate?
The IUPAC name of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate (CID 8660763) is [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate is Cc1cccc(/C=C(/C(=O)OCC(=O)N2CCC[C@@H](C)C2)c2cccs2)c1.
What is the InChIKey of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate?
The InChIKey is PCVGSACQPBBVDQ-HNMKQIAWSA-N. The full InChI is InChI=1S/C22H25NO3S/c1-16-6-3-8-18(12-16)13-19(20-9-5-11-27-20)22(25)26-15-21(24)23-10-4-7-17(2)14-23/h3,5-6,8-9,11-13,17H,4,7,10,14-15H2,1-2H3/b19-13+/t17-/m1/s1.
What are the key properties of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate?
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate has a molecular weight of 383.51 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 8660763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).