(E)-N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide

C28H30N4O2S — CID 17116358

IUPAC(E)-N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C28H30N4O2S/c1-34-26-14-7-22(8-15-26)9-16-27(33)30-28(35)29-24-10-12-25(13-11-24)32-19-17-31(18-20-32)21-23-5-3-2-4-6-23/h2-16H,17-21H2,1H3,(H2,29,30,33,35)/b16-9+
InChIKeyQIMMLQFQVLGADO-CXUHLZMHSA-N
MW486.64 g/mol
LogP4.54
Rot. Bonds7

About (E)-N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide

(E)-N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 17116358) has the molecular formula C28H30N4O2S and a molecular weight of 486.64 g/mol. Its IUPAC name is (E)-N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID17116358
Molecular FormulaC28H30N4O2S
Molecular Weight486.64 g/mol
Exact Mass486.21
IUPAC Name(E)-N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C28H30N4O2S/c1-34-26-14-7-22(8-15-26)9-16-27(33)30-28(35)29-24-10-12-25(13-11-24)32-19-17-31(18-20-32)21-23-5-3-2-4-6-23/h2-16H,17-21H2,1H3,(H2,29,30,33,35)/b16-9+
InChIKeyQIMMLQFQVLGADO-CXUHLZMHSA-N
XLogP4.54
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.64
LogP ≤ 54.54
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

N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 3711977
3-(4-methoxyphenyl)-N-[(4-morpholin-4-ylphenyl)carbamothioyl]prop-2-enamide
CID 3468232
(E)-3-(4-methoxyphenyl)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide
CID 17116375
(E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-phenylprop-2-enamide
CID 1128763
N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]-3-phenylpropanamide
CID 17233696
N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide
CID 3814369
(E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 46698969
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,5-dimethoxybenzamide
CID 1394950
(4-benzylpiperazin-1-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 108989482
(E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 46524125
methyl 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 1040452
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2,4-dimethoxybenzamide
CID 17336206

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide (CID 17116358) is (E)-N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1.
What is the InChIKey of (E)-N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is QIMMLQFQVLGADO-CXUHLZMHSA-N. The full InChI is InChI=1S/C28H30N4O2S/c1-34-26-14-7-22(8-15-26)9-16-27(33)30-28(35)29-24-10-12-25(13-11-24)32-19-17-31(18-20-32)21-23-5-3-2-4-6-23/h2-16H,17-21H2,1H3,(H2,29,30,33,35)/b16-9+.
What are the key properties of (E)-N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 486.64 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 17116358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).