(E)-N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide

C36H36N4O3S — CID 17227491

IUPAC(E)-N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)NC(=S)Nc2ccccc2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C36H36N4O3S/c1-2-43-30-20-17-27(18-21-30)19-22-33(41)38-36(44)37-32-16-10-9-15-31(32)35(42)40-25-23-39(24-26-40)34(28-11-5-3-6-12-28)29-13-7-4-8-14-29/h3-22,34H,2,23-26H2,1H3,(H2,37,38,41,44)/b22-19+
InChIKeyGDPKVKBVYAQBOJ-ZBJSNUHESA-N
MW604.78 g/mol
LogP6.16
Rot. Bonds9

About (E)-N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide

(E)-N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide (PubChem CID 17227491) has the molecular formula C36H36N4O3S and a molecular weight of 604.78 g/mol. Its IUPAC name is (E)-N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
PubChem CID17227491
Molecular FormulaC36H36N4O3S
Molecular Weight604.78 g/mol
Exact Mass604.25
IUPAC Name(E)-N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)NC(=S)Nc2ccccc2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C36H36N4O3S/c1-2-43-30-20-17-27(18-21-30)19-22-33(41)38-36(44)37-32-16-10-9-15-31(32)35(42)40-25-23-39(24-26-40)34(28-11-5-3-6-12-28)29-13-7-4-8-14-29/h3-22,34H,2,23-26H2,1H3,(H2,37,38,41,44)/b22-19+
InChIKeyGDPKVKBVYAQBOJ-ZBJSNUHESA-N
XLogP6.16
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.78
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-ethoxyphenyl)-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 17227458
(E)-3-(4-methoxyphenyl)-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 6234009
(E)-N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 17271699
(E)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 6234931
(E)-3-(4-methoxyphenyl)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 6234600
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-methylbutanamide
CID 4948276
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4948227
(E)-3-(4-fluorophenyl)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 6234935
2-[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]benzoic acid
CID 4772753
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoic acid
CID 6210684
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-4-methylbenzamide
CID 4948233
(E)-3-(4-methylphenyl)-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 6234122

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide (CID 17227491) is (E)-N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide is CCOc1ccc(/C=C/C(=O)NC(=S)Nc2ccccc2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of (E)-N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide?
The InChIKey is GDPKVKBVYAQBOJ-ZBJSNUHESA-N. The full InChI is InChI=1S/C36H36N4O3S/c1-2-43-30-20-17-27(18-21-30)19-22-33(41)38-36(44)37-32-16-10-9-15-31(32)35(42)40-25-23-39(24-26-40)34(28-11-5-3-6-12-28)29-13-7-4-8-14-29/h3-22,34H,2,23-26H2,1H3,(H2,37,38,41,44)/b22-19+.
What are the key properties of (E)-N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide?
(E)-N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide has a molecular weight of 604.78 g/mol, XLogP of 6.16, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 17227491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).