(E)-3-(4-chlorophenyl)-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide

C25H23ClN4O2S2 — CID 17272441

IUPAC(E)-3-(4-chlorophenyl)-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C25H23ClN4O2S2/c26-19-6-3-18(4-7-19)5-12-23(31)28-25(33)27-20-8-10-21(11-9-20)29-13-15-30(16-14-29)24(32)22-2-1-17-34-22/h1-12,17H,13-16H2,(H2,27,28,31,33)/b12-5+
InChIKeyLLCATMPOTWBPMG-LFYBBSHMSA-N
MW511.07 g/mol
LogP4.89
Rot. Bonds5

About (E)-3-(4-chlorophenyl)-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide

(E)-3-(4-chlorophenyl)-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide (PubChem CID 17272441) has the molecular formula C25H23ClN4O2S2 and a molecular weight of 511.07 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide
PubChem CID17272441
Molecular FormulaC25H23ClN4O2S2
Molecular Weight511.07 g/mol
Exact Mass510.10
IUPAC Name(E)-3-(4-chlorophenyl)-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C25H23ClN4O2S2/c26-19-6-3-18(4-7-19)5-12-23(31)28-25(33)27-20-8-10-21(11-9-20)29-13-15-30(16-14-29)24(32)22-2-1-17-34-22/h1-12,17H,13-16H2,(H2,27,28,31,33)/b12-5+
InChIKeyLLCATMPOTWBPMG-LFYBBSHMSA-N
XLogP4.89
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.07
LogP ≤ 54.89
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

3-(4-chlorophenyl)-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 3484854
(E)-3-(4-chlorophenyl)-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide
CID 17317851
(E)-3-(4-chlorophenyl)-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide
CID 17334425
3,4-dichloro-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 3792295
4-iodo-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17317928
3,5-dichloro-4-methoxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17317932
N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide
CID 1288299
N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 3711977
(E)-N-[[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 17317826
2-nitro-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17116232
N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide
CID 17116228
(E)-N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17318032

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide (CID 17272441) is (E)-3-(4-chlorophenyl)-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide?
The InChIKey is LLCATMPOTWBPMG-LFYBBSHMSA-N. The full InChI is InChI=1S/C25H23ClN4O2S2/c26-19-6-3-18(4-7-19)5-12-23(31)28-25(33)27-20-8-10-21(11-9-20)29-13-15-30(16-14-29)24(32)22-2-1-17-34-22/h1-12,17H,13-16H2,(H2,27,28,31,33)/b12-5+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 511.07 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 17272441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).