(E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide

C26H25ClN4O3S — CID 17336141

IUPAC(E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
SMILESCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccc(-c4ccccc4)o3)cc2Cl)CC1
InChIInChI=1S/C26H25ClN4O3S/c1-18(32)30-13-15-31(16-14-30)23-10-7-20(17-22(23)27)28-26(35)29-25(33)12-9-21-8-11-24(34-21)19-5-3-2-4-6-19/h2-12,17H,13-16H2,1H3,(H2,28,29,33,35)/b12-9+
InChIKeyGHIJMHANYHNITA-FMIVXFBMSA-N
MW509.03 g/mol
LogP4.79
Rot. Bonds5

About (E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide

(E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide (PubChem CID 17336141) has the molecular formula C26H25ClN4O3S and a molecular weight of 509.03 g/mol. Its IUPAC name is (E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
PubChem CID17336141
Molecular FormulaC26H25ClN4O3S
Molecular Weight509.03 g/mol
Exact Mass508.13
IUPAC Name(E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
SMILESCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccc(-c4ccccc4)o3)cc2Cl)CC1
InChIInChI=1S/C26H25ClN4O3S/c1-18(32)30-13-15-31(16-14-30)23-10-7-20(17-22(23)27)28-26(35)29-25(33)12-9-21-8-11-24(34-21)19-5-3-2-4-6-19/h2-12,17H,13-16H2,1H3,(H2,28,29,33,35)/b12-9+
InChIKeyGHIJMHANYHNITA-FMIVXFBMSA-N
XLogP4.79
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.03
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 21169973
N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 71951983
(E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17317728
(E)-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17317591
3-[5-(4-chlorophenyl)furan-2-yl]-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide
CID 3496669
(E)-N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17018332
(E)-N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17317806
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 71951984
(E)-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17334751
(E)-N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 22781802
(E)-N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 17116204
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(phenylcarbamothioyl)prop-2-enamide
CID 19630661

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide (CID 17336141) is (E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide is CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccc(-c4ccccc4)o3)cc2Cl)CC1.
What is the InChIKey of (E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?
The InChIKey is GHIJMHANYHNITA-FMIVXFBMSA-N. The full InChI is InChI=1S/C26H25ClN4O3S/c1-18(32)30-13-15-31(16-14-30)23-10-7-20(17-22(23)27)28-26(35)29-25(33)12-9-21-8-11-24(34-21)19-5-3-2-4-6-19/h2-12,17H,13-16H2,1H3,(H2,28,29,33,35)/b12-9+.
What are the key properties of (E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?
(E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide has a molecular weight of 509.03 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide is sourced from PubChem (CID 17336141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).