(E)-N-(2-amino-5-thiophen-2-ylphenyl)-3-(3-cyclopropyl-4-piperazin-1-ylphenyl)prop-2-enamide

C26H28N4OS — CID 121341035

IUPAC(E)-N-(2-amino-5-thiophen-2-ylphenyl)-3-(3-cyclopropyl-4-piperazin-1-ylphenyl)prop-2-enamide
SMILESNc1ccc(-c2cccs2)cc1NC(=O)/C=C/c1ccc(N2CCNCC2)c(C2CC2)c1
InChIInChI=1S/C26H28N4OS/c27-22-8-7-20(25-2-1-15-32-25)17-23(22)29-26(31)10-4-18-3-9-24(21(16-18)19-5-6-19)30-13-11-28-12-14-30/h1-4,7-10,15-17,19,28H,5-6,11-14,27H2,(H,29,31)/b10-4+
InChIKeyFELYTFXSKKJFCY-ONNFQVAWSA-N
MW444.60 g/mol
LogP4.94
Rot. Bonds6

About (E)-N-(2-amino-5-thiophen-2-ylphenyl)-3-(3-cyclopropyl-4-piperazin-1-ylphenyl)prop-2-enamide

(E)-N-(2-amino-5-thiophen-2-ylphenyl)-3-(3-cyclopropyl-4-piperazin-1-ylphenyl)prop-2-enamide (PubChem CID 121341035) has the molecular formula C26H28N4OS and a molecular weight of 444.60 g/mol. Its IUPAC name is (E)-N-(2-amino-5-thiophen-2-ylphenyl)-3-(3-cyclopropyl-4-piperazin-1-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-amino-5-thiophen-2-ylphenyl)-3-(3-cyclopropyl-4-piperazin-1-ylphenyl)prop-2-enamide
PubChem CID121341035
Molecular FormulaC26H28N4OS
Molecular Weight444.60 g/mol
Exact Mass444.20
IUPAC Name(E)-N-(2-amino-5-thiophen-2-ylphenyl)-3-(3-cyclopropyl-4-piperazin-1-ylphenyl)prop-2-enamide
SMILESNc1ccc(-c2cccs2)cc1NC(=O)/C=C/c1ccc(N2CCNCC2)c(C2CC2)c1
InChIInChI=1S/C26H28N4OS/c27-22-8-7-20(25-2-1-15-32-25)17-23(22)29-26(31)10-4-18-3-9-24(21(16-18)19-5-6-19)30-13-11-28-12-14-30/h1-4,7-10,15-17,19,28H,5-6,11-14,27H2,(H,29,31)/b10-4+
InChIKeyFELYTFXSKKJFCY-ONNFQVAWSA-N
XLogP4.94
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(2-amino-5-thiophen-2-ylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 59736742
(E)-N-(2-amino-5-thiophen-2-ylphenyl)but-2-enamide
CID 59737518
1-(2-amino-5-thiophen-2-ylphenyl)-3-pyrrolidin-3-ylurea
CID 89157853
N-(2-amino-5-thiophen-2-ylphenyl)-6-piperazin-1-ylpyridine-3-carboxamide
CID 134535362
(E)-N-(2-amino-5-thiophen-2-ylphenyl)-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enamide
CID 59736851
N-(2-amino-5-thiophen-2-ylphenyl)-3-[6-(3,4-dimethoxyphenyl)-3-pyridinyl]prop-2-enamide
CID 69101116
[3-[(E)-3-(2-amino-5-thiophen-2-ylanilino)-3-oxoprop-1-enyl]phenyl]methyl-ethoxy-oxophosphanium
CID 140541716
3-amino-N-(2-amino-5-thiophen-2-ylphenyl)pyrrolidine-1-carboxamide
CID 89158009
N-(2-amino-5-thiophen-2-ylphenyl)-8-cyclopropyl-7-(4-methylpiperazin-1-yl)quinoline-3-carboxamide
CID 90115885
(Z)-N-(2-amino-5-thiophen-2-ylphenyl)-3-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide
CID 66894963
N-(2-amino-5-thiophen-2-ylphenyl)-4-methylpiperazine-1-carboxamide
CID 71465922
N-(2-amino-5-thiophen-2-ylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
CID 134535394

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-amino-5-thiophen-2-ylphenyl)-3-(3-cyclopropyl-4-piperazin-1-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(2-amino-5-thiophen-2-ylphenyl)-3-(3-cyclopropyl-4-piperazin-1-ylphenyl)prop-2-enamide (CID 121341035) is (E)-N-(2-amino-5-thiophen-2-ylphenyl)-3-(3-cyclopropyl-4-piperazin-1-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-amino-5-thiophen-2-ylphenyl)-3-(3-cyclopropyl-4-piperazin-1-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-amino-5-thiophen-2-ylphenyl)-3-(3-cyclopropyl-4-piperazin-1-ylphenyl)prop-2-enamide is Nc1ccc(-c2cccs2)cc1NC(=O)/C=C/c1ccc(N2CCNCC2)c(C2CC2)c1.
What is the InChIKey of (E)-N-(2-amino-5-thiophen-2-ylphenyl)-3-(3-cyclopropyl-4-piperazin-1-ylphenyl)prop-2-enamide?
The InChIKey is FELYTFXSKKJFCY-ONNFQVAWSA-N. The full InChI is InChI=1S/C26H28N4OS/c27-22-8-7-20(25-2-1-15-32-25)17-23(22)29-26(31)10-4-18-3-9-24(21(16-18)19-5-6-19)30-13-11-28-12-14-30/h1-4,7-10,15-17,19,28H,5-6,11-14,27H2,(H,29,31)/b10-4+.
What are the key properties of (E)-N-(2-amino-5-thiophen-2-ylphenyl)-3-(3-cyclopropyl-4-piperazin-1-ylphenyl)prop-2-enamide?
(E)-N-(2-amino-5-thiophen-2-ylphenyl)-3-(3-cyclopropyl-4-piperazin-1-ylphenyl)prop-2-enamide has a molecular weight of 444.60 g/mol, XLogP of 4.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-amino-5-thiophen-2-ylphenyl)-3-(3-cyclopropyl-4-piperazin-1-ylphenyl)prop-2-enamide is sourced from PubChem (CID 121341035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).