3-bromo-4-methoxy-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide

C28H27BrN4O3S — CID 43913423

IUPAC3-bromo-4-methoxy-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)cc2)cc1Br
InChIInChI=1S/C28H27BrN4O3S/c1-36-25-13-8-21(19-24(25)29)27(35)31-28(37)30-22-9-11-23(12-10-22)32-15-17-33(18-16-32)26(34)14-7-20-5-3-2-4-6-20/h2-14,19H,15-18H2,1H3,(H2,30,31,35,37)/b14-7+
InChIKeyMEWSRBIXUSKNEW-VGOFMYFVSA-N
MW579.52 g/mol
LogP4.95
Rot. Bonds6

About 3-bromo-4-methoxy-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide

3-bromo-4-methoxy-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide (PubChem CID 43913423) has the molecular formula C28H27BrN4O3S and a molecular weight of 579.52 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide
PubChem CID43913423
Molecular FormulaC28H27BrN4O3S
Molecular Weight579.52 g/mol
Exact Mass578.10
IUPAC Name3-bromo-4-methoxy-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)cc2)cc1Br
InChIInChI=1S/C28H27BrN4O3S/c1-36-25-13-8-21(19-24(25)29)27(35)31-28(37)30-22-9-11-23(12-10-22)32-15-17-33(18-16-32)26(34)14-7-20-5-3-2-4-6-20/h2-14,19H,15-18H2,1H3,(H2,30,31,35,37)/b14-7+
InChIKeyMEWSRBIXUSKNEW-VGOFMYFVSA-N
XLogP4.95
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.52
LogP ≤ 54.95
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

4-phenyl-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 43913925
3-bromo-N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-4-methoxybenzamide
CID 21216627
N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 3750010
2-chloro-5-iodo-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 43913704
3-methyl-N-[4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]benzamide
CID 71951918
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-chloro-4-methoxybenzamide
CID 5177132
3-bromo-4-methyl-N-[[4-[(E)-2-phenylethenyl]phenyl]carbamothioyl]benzamide
CID 6232744
5-nitro-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]-2-pyrrolidin-1-ylbenzamide
CID 43914494
3-bromo-4-ethoxy-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17318243
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3-bromobenzamide
CID 17317366
N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-3-propoxybenzamide
CID 17050493
3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 2294763

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-methoxy-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide (CID 43913423) is 3-bromo-4-methoxy-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-methoxy-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide is COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)cc2)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide?
The InChIKey is MEWSRBIXUSKNEW-VGOFMYFVSA-N. The full InChI is InChI=1S/C28H27BrN4O3S/c1-36-25-13-8-21(19-24(25)29)27(35)31-28(37)30-22-9-11-23(12-10-22)32-15-17-33(18-16-32)26(34)14-7-20-5-3-2-4-6-20/h2-14,19H,15-18H2,1H3,(H2,30,31,35,37)/b14-7+.
What are the key properties of 3-bromo-4-methoxy-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide?
3-bromo-4-methoxy-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide has a molecular weight of 579.52 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 43913423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).