(E)-N-[2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propylsulfanyl]phenyl]-3-phenylprop-2-enamide

C30H31FN2O2S — CID 19747696

IUPAC(E)-N-[2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propylsulfanyl]phenyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1ccccc1SCCCN1CCC(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C30H31FN2O2S/c31-26-14-12-24(13-15-26)30(35)25-17-20-33(21-18-25)19-6-22-36-28-10-5-4-9-27(28)32-29(34)16-11-23-7-2-1-3-8-23/h1-5,7-16,25H,6,17-22H2,(H,32,34)/b16-11+
InChIKeyBTJRRGGKPDGEPB-LFIBNONCSA-N
MW502.66 g/mol
LogP6.55
Rot. Bonds10

About (E)-N-[2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propylsulfanyl]phenyl]-3-phenylprop-2-enamide

(E)-N-[2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propylsulfanyl]phenyl]-3-phenylprop-2-enamide (PubChem CID 19747696) has the molecular formula C30H31FN2O2S and a molecular weight of 502.66 g/mol. Its IUPAC name is (E)-N-[2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propylsulfanyl]phenyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propylsulfanyl]phenyl]-3-phenylprop-2-enamide
PubChem CID19747696
Molecular FormulaC30H31FN2O2S
Molecular Weight502.66 g/mol
Exact Mass502.21
IUPAC Name(E)-N-[2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propylsulfanyl]phenyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1ccccc1SCCCN1CCC(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C30H31FN2O2S/c31-26-14-12-24(13-15-26)30(35)25-17-20-33(21-18-25)19-6-22-36-28-10-5-4-9-27(28)32-29(34)16-11-23-7-2-1-3-8-23/h1-5,7-16,25H,6,17-22H2,(H,32,34)/b16-11+
InChIKeyBTJRRGGKPDGEPB-LFIBNONCSA-N
XLogP6.55
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-[3-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)propylsulfanyl]phenyl]-3-phenylprop-2-enamide
CID 5468182
N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide chloride
CID 71296942
3-(4-fluorophenyl)-N-(2-methylsulfanylphenyl)prop-2-enamide
CID 4798657
(E)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide;hydrate;hydrochloride
CID 23581800
(4-fluorophenyl)-[1-[3-(methylamino)-3-phenylpropyl]piperidin-4-yl]methanone
CID 23541367
(E)-N-[2-(2-phenoxyethylsulfanyl)phenyl]-3-phenylprop-2-enamide
CID 25112017
(4-fluorophenyl)-[1-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butyl]piperidin-4-yl]methanone
CID 57162230
(Z)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]phenyl]-3-phenylprop-2-enamide
CID 20833523
(4-fluorophenyl)-[1-[2-(2-methoxyanilino)ethyl]piperidin-4-yl]methanone
CID 19690037
(4-fluorophenyl)-(1-propylpiperidin-4-yl)methanone
CID 21322169
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14968317
(E)-3-(3-cyanophenyl)-N-[1-[4-(4-fluorobenzoyl)piperidin-1-yl]-3-methylbutan-2-yl]prop-2-enamide
CID 10138606

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propylsulfanyl]phenyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propylsulfanyl]phenyl]-3-phenylprop-2-enamide (CID 19747696) is (E)-N-[2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propylsulfanyl]phenyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propylsulfanyl]phenyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propylsulfanyl]phenyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)Nc1ccccc1SCCCN1CCC(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of (E)-N-[2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propylsulfanyl]phenyl]-3-phenylprop-2-enamide?
The InChIKey is BTJRRGGKPDGEPB-LFIBNONCSA-N. The full InChI is InChI=1S/C30H31FN2O2S/c31-26-14-12-24(13-15-26)30(35)25-17-20-33(21-18-25)19-6-22-36-28-10-5-4-9-27(28)32-29(34)16-11-23-7-2-1-3-8-23/h1-5,7-16,25H,6,17-22H2,(H,32,34)/b16-11+.
What are the key properties of (E)-N-[2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propylsulfanyl]phenyl]-3-phenylprop-2-enamide?
(E)-N-[2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propylsulfanyl]phenyl]-3-phenylprop-2-enamide has a molecular weight of 502.66 g/mol, XLogP of 6.55, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propylsulfanyl]phenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 19747696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).