(2Z,4Z)-2-ethenyl-N-[4-[4-[2-oxo-1-phenyl-2-(propylamino)ethyl]piperidin-1-yl]phenyl]-3-(phenylsulfanylmethyl)hexa-2,4-dienamide

C37H43N3O2S — CID 89342981

IUPAC(2Z,4Z)-2-ethenyl-N-[4-[4-[2-oxo-1-phenyl-2-(propylamino)ethyl]piperidin-1-yl]phenyl]-3-(phenylsulfanylmethyl)hexa-2,4-dienamide
SMILESC=C/C(C(=O)Nc1ccc(N2CCC(C(C(=O)NCCC)c3ccccc3)CC2)cc1)=C(\C=C/C)CSc1ccccc1
InChIInChI=1S/C37H43N3O2S/c1-4-13-30(27-43-33-16-11-8-12-17-33)34(6-3)36(41)39-31-18-20-32(21-19-31)40-25-22-29(23-26-40)35(37(42)38-24-5-2)28-14-9-7-10-15-28/h4,6-21,29,35H,3,5,22-27H2,1-2H3,(H,38,42)(H,39,41)/b13-4-,34-30-
InChIKeyZSYFXCMOPPYJCP-HTPFBBKWSA-N
MW593.84 g/mol
LogP8.00
Rot. Bonds13

About (2Z,4Z)-2-ethenyl-N-[4-[4-[2-oxo-1-phenyl-2-(propylamino)ethyl]piperidin-1-yl]phenyl]-3-(phenylsulfanylmethyl)hexa-2,4-dienamide

(2Z,4Z)-2-ethenyl-N-[4-[4-[2-oxo-1-phenyl-2-(propylamino)ethyl]piperidin-1-yl]phenyl]-3-(phenylsulfanylmethyl)hexa-2,4-dienamide (PubChem CID 89342981) has the molecular formula C37H43N3O2S and a molecular weight of 593.84 g/mol. Its IUPAC name is (2Z,4Z)-2-ethenyl-N-[4-[4-[2-oxo-1-phenyl-2-(propylamino)ethyl]piperidin-1-yl]phenyl]-3-(phenylsulfanylmethyl)hexa-2,4-dienamide.

Molecular Properties

Compound Name(2Z,4Z)-2-ethenyl-N-[4-[4-[2-oxo-1-phenyl-2-(propylamino)ethyl]piperidin-1-yl]phenyl]-3-(phenylsulfanylmethyl)hexa-2,4-dienamide
PubChem CID89342981
Molecular FormulaC37H43N3O2S
Molecular Weight593.84 g/mol
Exact Mass593.31
IUPAC Name(2Z,4Z)-2-ethenyl-N-[4-[4-[2-oxo-1-phenyl-2-(propylamino)ethyl]piperidin-1-yl]phenyl]-3-(phenylsulfanylmethyl)hexa-2,4-dienamide
SMILESC=C/C(C(=O)Nc1ccc(N2CCC(C(C(=O)NCCC)c3ccccc3)CC2)cc1)=C(\C=C/C)CSc1ccccc1
InChIInChI=1S/C37H43N3O2S/c1-4-13-30(27-43-33-16-11-8-12-17-33)34(6-3)36(41)39-31-18-20-32(21-19-31)40-25-22-29(23-26-40)35(37(42)38-24-5-2)28-14-9-7-10-15-28/h4,6-21,29,35H,3,5,22-27H2,1-2H3,(H,38,42)(H,39,41)/b13-4-,34-30-
InChIKeyZSYFXCMOPPYJCP-HTPFBBKWSA-N
XLogP8.00
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.84
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-2-ethenyl-N-[4-[4-[2-oxo-1-phenyl-2-(propylamino)ethyl]piperidin-1-yl]phenyl]-3-(phenylsulfanylmethyl)hexa-2,4-dienamide?
The IUPAC name of (2Z,4Z)-2-ethenyl-N-[4-[4-[2-oxo-1-phenyl-2-(propylamino)ethyl]piperidin-1-yl]phenyl]-3-(phenylsulfanylmethyl)hexa-2,4-dienamide (CID 89342981) is (2Z,4Z)-2-ethenyl-N-[4-[4-[2-oxo-1-phenyl-2-(propylamino)ethyl]piperidin-1-yl]phenyl]-3-(phenylsulfanylmethyl)hexa-2,4-dienamide.
What is the SMILES notation for (2Z,4Z)-2-ethenyl-N-[4-[4-[2-oxo-1-phenyl-2-(propylamino)ethyl]piperidin-1-yl]phenyl]-3-(phenylsulfanylmethyl)hexa-2,4-dienamide?
The canonical SMILES for (2Z,4Z)-2-ethenyl-N-[4-[4-[2-oxo-1-phenyl-2-(propylamino)ethyl]piperidin-1-yl]phenyl]-3-(phenylsulfanylmethyl)hexa-2,4-dienamide is C=C/C(C(=O)Nc1ccc(N2CCC(C(C(=O)NCCC)c3ccccc3)CC2)cc1)=C(\C=C/C)CSc1ccccc1.
What is the InChIKey of (2Z,4Z)-2-ethenyl-N-[4-[4-[2-oxo-1-phenyl-2-(propylamino)ethyl]piperidin-1-yl]phenyl]-3-(phenylsulfanylmethyl)hexa-2,4-dienamide?
The InChIKey is ZSYFXCMOPPYJCP-HTPFBBKWSA-N. The full InChI is InChI=1S/C37H43N3O2S/c1-4-13-30(27-43-33-16-11-8-12-17-33)34(6-3)36(41)39-31-18-20-32(21-19-31)40-25-22-29(23-26-40)35(37(42)38-24-5-2)28-14-9-7-10-15-28/h4,6-21,29,35H,3,5,22-27H2,1-2H3,(H,38,42)(H,39,41)/b13-4-,34-30-.
What are the key properties of (2Z,4Z)-2-ethenyl-N-[4-[4-[2-oxo-1-phenyl-2-(propylamino)ethyl]piperidin-1-yl]phenyl]-3-(phenylsulfanylmethyl)hexa-2,4-dienamide?
(2Z,4Z)-2-ethenyl-N-[4-[4-[2-oxo-1-phenyl-2-(propylamino)ethyl]piperidin-1-yl]phenyl]-3-(phenylsulfanylmethyl)hexa-2,4-dienamide has a molecular weight of 593.84 g/mol, XLogP of 8.00, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-2-ethenyl-N-[4-[4-[2-oxo-1-phenyl-2-(propylamino)ethyl]piperidin-1-yl]phenyl]-3-(phenylsulfanylmethyl)hexa-2,4-dienamide is sourced from PubChem (CID 89342981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).