N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-phenylsulfanylacetamide

C27H26ClN3O2S — CID 17354448

IUPACN-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-phenylsulfanylacetamide
SMILESO=C(CSc1ccccc1)Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C27H26ClN3O2S/c28-24-19-22(29-26(32)20-34-23-9-5-2-6-10-23)12-13-25(24)30-15-17-31(18-16-30)27(33)14-11-21-7-3-1-4-8-21/h1-14,19H,15-18,20H2,(H,29,32)/b14-11+
InChIKeyGQWSTUGHOFSNII-SDNWHVSQSA-N
MW492.04 g/mol
LogP5.43
Rot. Bonds7

About N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-phenylsulfanylacetamide

N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-phenylsulfanylacetamide (PubChem CID 17354448) has the molecular formula C27H26ClN3O2S and a molecular weight of 492.04 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-phenylsulfanylacetamide
PubChem CID17354448
Molecular FormulaC27H26ClN3O2S
Molecular Weight492.04 g/mol
Exact Mass491.14
IUPAC NameN-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-phenylsulfanylacetamide
SMILESO=C(CSc1ccccc1)Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C27H26ClN3O2S/c28-24-19-22(29-26(32)20-34-23-9-5-2-6-10-23)12-13-25(24)30-15-17-31(18-16-30)27(33)14-11-21-7-3-1-4-8-21/h1-14,19H,15-18,20H2,(H,29,32)/b14-11+
InChIKeyGQWSTUGHOFSNII-SDNWHVSQSA-N
XLogP5.43
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.04
LogP ≤ 55.43
H-Bond Donors ≤ 51
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'}

Analyze N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-phenylsulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 71949601
2-(4-bromophenyl)-N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]acetamide
CID 43914365
N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-iodobenzamide
CID 43914154
2-chloro-N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]pyridine-3-carboxamide
CID 17354459
5-bromo-N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-methoxybenzamide
CID 43914254
N-(3,4-dichlorophenyl)-2-phenylsulfanylacetamide
CID 767057
N-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-4-methylbenzenesulfonamide
CID 169372116
N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-phenylprop-2-enamide
CID 4001436
(E)-N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 17116204
methyl 4-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563563
N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 3344499
N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-2-phenylacetamide
CID 2997299

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-phenylsulfanylacetamide?
The IUPAC name of N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-phenylsulfanylacetamide (CID 17354448) is N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-phenylsulfanylacetamide.
What is the SMILES notation for N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-phenylsulfanylacetamide?
The canonical SMILES for N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-phenylsulfanylacetamide is O=C(CSc1ccccc1)Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-phenylsulfanylacetamide?
The InChIKey is GQWSTUGHOFSNII-SDNWHVSQSA-N. The full InChI is InChI=1S/C27H26ClN3O2S/c28-24-19-22(29-26(32)20-34-23-9-5-2-6-10-23)12-13-25(24)30-15-17-31(18-16-30)27(33)14-11-21-7-3-1-4-8-21/h1-14,19H,15-18,20H2,(H,29,32)/b14-11+.
What are the key properties of N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-phenylsulfanylacetamide?
N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-phenylsulfanylacetamide has a molecular weight of 492.04 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-phenylsulfanylacetamide is sourced from PubChem (CID 17354448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).