(4S)-1-[(1R)-1-(4-bromophenyl)ethyl]-4-prop-2-enyl-4-thiophen-2-ylpiperidin-2-one

C20H22BrNOS — CID 90704045

IUPAC(4S)-1-[(1R)-1-(4-bromophenyl)ethyl]-4-prop-2-enyl-4-thiophen-2-ylpiperidin-2-one
SMILESC=CC[C@]1(c2cccs2)CCN([C@H](C)c2ccc(Br)cc2)C(=O)C1
InChIInChI=1S/C20H22BrNOS/c1-3-10-20(18-5-4-13-24-18)11-12-22(19(23)14-20)15(2)16-6-8-17(21)9-7-16/h3-9,13,15H,1,10-12,14H2,2H3/t15-,20+/m1/s1
InChIKeyOEVNUMNTQHTEBN-QRWLVFNGSA-N
MW404.37 g/mol
LogP5.71
Rot. Bonds5

About (4S)-1-[(1R)-1-(4-bromophenyl)ethyl]-4-prop-2-enyl-4-thiophen-2-ylpiperidin-2-one

(4S)-1-[(1R)-1-(4-bromophenyl)ethyl]-4-prop-2-enyl-4-thiophen-2-ylpiperidin-2-one (PubChem CID 90704045) has the molecular formula C20H22BrNOS and a molecular weight of 404.37 g/mol. Its IUPAC name is (4S)-1-[(1R)-1-(4-bromophenyl)ethyl]-4-prop-2-enyl-4-thiophen-2-ylpiperidin-2-one.

Molecular Properties

Compound Name(4S)-1-[(1R)-1-(4-bromophenyl)ethyl]-4-prop-2-enyl-4-thiophen-2-ylpiperidin-2-one
PubChem CID90704045
Molecular FormulaC20H22BrNOS
Molecular Weight404.37 g/mol
Exact Mass403.06
IUPAC Name(4S)-1-[(1R)-1-(4-bromophenyl)ethyl]-4-prop-2-enyl-4-thiophen-2-ylpiperidin-2-one
SMILESC=CC[C@]1(c2cccs2)CCN([C@H](C)c2ccc(Br)cc2)C(=O)C1
InChIInChI=1S/C20H22BrNOS/c1-3-10-20(18-5-4-13-24-18)11-12-22(19(23)14-20)15(2)16-6-8-17(21)9-7-16/h3-9,13,15H,1,10-12,14H2,2H3/t15-,20+/m1/s1
InChIKeyOEVNUMNTQHTEBN-QRWLVFNGSA-N
XLogP5.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.37
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 158969332
CID 158969332
4-(4-fluorophenyl)-1-[(1S)-1-(4-methylphenyl)ethyl]-4-prop-2-enylpiperidin-2-one
CID 67105163
1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-prop-2-enylpiperidin-2-one
CID 67104529
1-[(1S)-1-(4-bromophenyl)ethyl]-4-(2-hydroxy-2-methylpropyl)-4-phenylpiperidin-2-one
CID 67104614
3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one
CID 68726061
3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
CID 53472941
3-[1-[1-(4-bromophenyl)ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propanamide
CID 74947211
3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2,4-difluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
CID 66857200
(4S)-1-[(1R)-1-cyclohexylethyl]-4-(4-fluorophenyl)-4-prop-2-enylpiperidin-2-one
CID 91142930
(6S)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-thiophen-2-yl-1,3-oxazinan-2-one
CID 58109213
1-[1-(4-bromophenyl)ethyl]-4-phenylpiperidin-2-one;prop-1-ene
CID 143832781
3-[1-(4-bromophenyl)ethyl]-5-prop-2-enyl-1,3-oxazolidin-2-one
CID 143865775

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(1R)-1-(4-bromophenyl)ethyl]-4-prop-2-enyl-4-thiophen-2-ylpiperidin-2-one?
The IUPAC name of (4S)-1-[(1R)-1-(4-bromophenyl)ethyl]-4-prop-2-enyl-4-thiophen-2-ylpiperidin-2-one (CID 90704045) is (4S)-1-[(1R)-1-(4-bromophenyl)ethyl]-4-prop-2-enyl-4-thiophen-2-ylpiperidin-2-one.
What is the SMILES notation for (4S)-1-[(1R)-1-(4-bromophenyl)ethyl]-4-prop-2-enyl-4-thiophen-2-ylpiperidin-2-one?
The canonical SMILES for (4S)-1-[(1R)-1-(4-bromophenyl)ethyl]-4-prop-2-enyl-4-thiophen-2-ylpiperidin-2-one is C=CC[C@]1(c2cccs2)CCN([C@H](C)c2ccc(Br)cc2)C(=O)C1.
What is the InChIKey of (4S)-1-[(1R)-1-(4-bromophenyl)ethyl]-4-prop-2-enyl-4-thiophen-2-ylpiperidin-2-one?
The InChIKey is OEVNUMNTQHTEBN-QRWLVFNGSA-N. The full InChI is InChI=1S/C20H22BrNOS/c1-3-10-20(18-5-4-13-24-18)11-12-22(19(23)14-20)15(2)16-6-8-17(21)9-7-16/h3-9,13,15H,1,10-12,14H2,2H3/t15-,20+/m1/s1.
What are the key properties of (4S)-1-[(1R)-1-(4-bromophenyl)ethyl]-4-prop-2-enyl-4-thiophen-2-ylpiperidin-2-one?
(4S)-1-[(1R)-1-(4-bromophenyl)ethyl]-4-prop-2-enyl-4-thiophen-2-ylpiperidin-2-one has a molecular weight of 404.37 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[(1R)-1-(4-bromophenyl)ethyl]-4-prop-2-enyl-4-thiophen-2-ylpiperidin-2-one is sourced from PubChem (CID 90704045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).