(E)-N-(4-benzhydrylpiperazine-1-carbothioyl)-3-(4-chlorophenyl)prop-2-enamide

C27H26ClN3OS — CID 17195753

IUPAC(E)-N-(4-benzhydrylpiperazine-1-carbothioyl)-3-(4-chlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H26ClN3OS/c28-24-14-11-21(12-15-24)13-16-25(32)29-27(33)31-19-17-30(18-20-31)26(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-16,26H,17-20H2,(H,29,32,33)/b16-13+
InChIKeyPLZABCCNMAAIJO-DTQAZKPQSA-N
MW476.05 g/mol
LogP5.16
Rot. Bonds5

About (E)-N-(4-benzhydrylpiperazine-1-carbothioyl)-3-(4-chlorophenyl)prop-2-enamide

(E)-N-(4-benzhydrylpiperazine-1-carbothioyl)-3-(4-chlorophenyl)prop-2-enamide (PubChem CID 17195753) has the molecular formula C27H26ClN3OS and a molecular weight of 476.05 g/mol. Its IUPAC name is (E)-N-(4-benzhydrylpiperazine-1-carbothioyl)-3-(4-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-benzhydrylpiperazine-1-carbothioyl)-3-(4-chlorophenyl)prop-2-enamide
PubChem CID17195753
Molecular FormulaC27H26ClN3OS
Molecular Weight476.05 g/mol
Exact Mass475.15
IUPAC Name(E)-N-(4-benzhydrylpiperazine-1-carbothioyl)-3-(4-chlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H26ClN3OS/c28-24-14-11-21(12-15-24)13-16-25(32)29-27(33)31-19-17-30(18-20-31)26(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-16,26H,17-20H2,(H,29,32,33)/b16-13+
InChIKeyPLZABCCNMAAIJO-DTQAZKPQSA-N
XLogP5.16
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.05
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-N-(4-benzhydrylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide
CID 6234997
N-(4-benzhydrylpiperazine-1-carbothioyl)-3-(furan-2-yl)prop-2-enamide
CID 4945698
N-(4-methylpiperazine-1-carbothioyl)-3-phenylprop-2-enamide
CID 4778588
1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloroanilino)ethanone
CID 23649221
N-(4-benzhydrylpiperazine-1-carbothioyl)-2-methylpropanamide
CID 4945739
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120705343
1-(4-benzhydrylpiperazin-1-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 139840043
(E)-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-phenylprop-2-enamide
CID 17334812
3-[4-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]phenyl]-N-hydroxy-N-methylprop-2-enamide
CID 139669266
(E)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one
CID 1009700
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]prop-2-en-1-one
CID 171357151
(E)-N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227491

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-benzhydrylpiperazine-1-carbothioyl)-3-(4-chlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(4-benzhydrylpiperazine-1-carbothioyl)-3-(4-chlorophenyl)prop-2-enamide (CID 17195753) is (E)-N-(4-benzhydrylpiperazine-1-carbothioyl)-3-(4-chlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-benzhydrylpiperazine-1-carbothioyl)-3-(4-chlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-benzhydrylpiperazine-1-carbothioyl)-3-(4-chlorophenyl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1)NC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (E)-N-(4-benzhydrylpiperazine-1-carbothioyl)-3-(4-chlorophenyl)prop-2-enamide?
The InChIKey is PLZABCCNMAAIJO-DTQAZKPQSA-N. The full InChI is InChI=1S/C27H26ClN3OS/c28-24-14-11-21(12-15-24)13-16-25(32)29-27(33)31-19-17-30(18-20-31)26(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-16,26H,17-20H2,(H,29,32,33)/b16-13+.
What are the key properties of (E)-N-(4-benzhydrylpiperazine-1-carbothioyl)-3-(4-chlorophenyl)prop-2-enamide?
(E)-N-(4-benzhydrylpiperazine-1-carbothioyl)-3-(4-chlorophenyl)prop-2-enamide has a molecular weight of 476.05 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-benzhydrylpiperazine-1-carbothioyl)-3-(4-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 17195753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).