(E)-1-[4-(N-phenylanilino)phenyl]-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-en-1-one

C30H28N2OS — CID 175257552

IUPAC(E)-1-[4-(N-phenylanilino)phenyl]-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(N2CCCCC2)s1)c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H28N2OS/c33-29(20-18-28-19-21-30(34-28)31-22-8-3-9-23-31)24-14-16-27(17-15-24)32(25-10-4-1-5-11-25)26-12-6-2-7-13-26/h1-2,4-7,10-21H,3,8-9,22-23H2/b20-18+
InChIKeyRGMJMEAETJCLBS-CZIZESTLSA-N
MW464.63 g/mol
LogP8.10
Rot. Bonds7

About (E)-1-[4-(N-phenylanilino)phenyl]-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-en-1-one

(E)-1-[4-(N-phenylanilino)phenyl]-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-en-1-one (PubChem CID 175257552) has the molecular formula C30H28N2OS and a molecular weight of 464.63 g/mol. Its IUPAC name is (E)-1-[4-(N-phenylanilino)phenyl]-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(N-phenylanilino)phenyl]-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-en-1-one
PubChem CID175257552
Molecular FormulaC30H28N2OS
Molecular Weight464.63 g/mol
Exact Mass464.19
IUPAC Name(E)-1-[4-(N-phenylanilino)phenyl]-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(N2CCCCC2)s1)c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H28N2OS/c33-29(20-18-28-19-21-30(34-28)31-22-8-3-9-23-31)24-14-16-27(17-15-24)32(25-10-4-1-5-11-25)26-12-6-2-7-13-26/h1-2,4-7,10-21H,3,8-9,22-23H2/b20-18+
InChIKeyRGMJMEAETJCLBS-CZIZESTLSA-N
XLogP8.10
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.63
LogP ≤ 58.10
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

(E)-3-(5-benzylthiophen-2-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 19560916
(E)-1-naphthalen-2-yl-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one
CID 6151728
3-[5-(4-methylphenyl)thiophen-2-yl]-1-phenylprop-2-en-1-one
CID 71366312
(E)-3-(2-fluorophenyl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 19560783
1-(4-phenylphenyl)-3-piperidin-1-ylprop-2-en-1-one
CID 1322238
(E)-3-(2-phenylpyrimidin-5-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 55838600
(E)-2-cyano-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enoic acid
CID 43170000
3-methyl-1-[4-(N-phenylanilino)phenyl]but-2-en-1-one
CID 146008386
2-hydroxy-4-oxo-4-(5-piperidin-1-ylthiophen-2-yl)but-2-enoic acid
CID 75020431
4-chloro-N-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]benzamide
CID 9060165
(2E,4Z)-4-chloro-5-phenyl-1-(4-piperidin-1-ylphenyl)penta-2,4-dien-1-one
CID 19560944
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(N-phenylanilino)phenyl]-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(N-phenylanilino)phenyl]-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-en-1-one (CID 175257552) is (E)-1-[4-(N-phenylanilino)phenyl]-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(N-phenylanilino)phenyl]-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(N-phenylanilino)phenyl]-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-en-1-one is O=C(/C=C/c1ccc(N2CCCCC2)s1)c1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (E)-1-[4-(N-phenylanilino)phenyl]-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is RGMJMEAETJCLBS-CZIZESTLSA-N. The full InChI is InChI=1S/C30H28N2OS/c33-29(20-18-28-19-21-30(34-28)31-22-8-3-9-23-31)24-14-16-27(17-15-24)32(25-10-4-1-5-11-25)26-12-6-2-7-13-26/h1-2,4-7,10-21H,3,8-9,22-23H2/b20-18+.
What are the key properties of (E)-1-[4-(N-phenylanilino)phenyl]-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-en-1-one?
(E)-1-[4-(N-phenylanilino)phenyl]-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 464.63 g/mol, XLogP of 8.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(N-phenylanilino)phenyl]-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 175257552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).