(E)-2-methyl-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-thiophen-2-ylprop-2-enamide

C22H29N3OS — CID 110302966

IUPAC(E)-2-methyl-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-thiophen-2-ylprop-2-enamide
SMILESC/C(=C\c1cccs1)C(=O)NCC(c1ccc(C)cc1)N1CCN(C)CC1
InChIInChI=1S/C22H29N3OS/c1-17-6-8-19(9-7-17)21(25-12-10-24(3)11-13-25)16-23-22(26)18(2)15-20-5-4-14-27-20/h4-9,14-15,21H,10-13,16H2,1-3H3,(H,23,26)/b18-15+
InChIKeyYJERKQZAAIMVHD-OBGWFSINSA-N
MW383.56 g/mol
LogP3.56
Rot. Bonds6

About (E)-2-methyl-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-thiophen-2-ylprop-2-enamide

(E)-2-methyl-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 110302966) has the molecular formula C22H29N3OS and a molecular weight of 383.56 g/mol. Its IUPAC name is (E)-2-methyl-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-methyl-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID110302966
Molecular FormulaC22H29N3OS
Molecular Weight383.56 g/mol
Exact Mass383.20
IUPAC Name(E)-2-methyl-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-thiophen-2-ylprop-2-enamide
SMILESC/C(=C\c1cccs1)C(=O)NCC(c1ccc(C)cc1)N1CCN(C)CC1
InChIInChI=1S/C22H29N3OS/c1-17-6-8-19(9-7-17)21(25-12-10-24(3)11-13-25)16-23-22(26)18(2)15-20-5-4-14-27-20/h4-9,14-15,21H,10-13,16H2,1-3H3,(H,23,26)/b18-15+
InChIKeyYJERKQZAAIMVHD-OBGWFSINSA-N
XLogP3.56
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.56
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2-methyl-3-thiophen-2-ylprop-2-enamide
CID 110304311
(2E)-2-benzylidene-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]butanamide
CID 110302969
N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-5-thiophen-2-ylpentanamide
CID 110302964
N'-(4-acetamidophenyl)-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 18578378
2,2-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]propanamide
CID 7384743
1-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-phenylurea
CID 7384639
N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclopentanecarboxamide
CID 7384699
N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]thiophene-2-carboxamide
CID 35181299
N-[(4-fluorophenyl)methyl]-N'-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 18578340
N-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(4-methylphenyl)oxamide
CID 30632006
N-[(2R)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]thiophene-2-carboxamide
CID 35041782
N'-(4-carbamoylphenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 7384997

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-2-methyl-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-thiophen-2-ylprop-2-enamide (CID 110302966) is (E)-2-methyl-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-2-methyl-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-2-methyl-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-thiophen-2-ylprop-2-enamide is C/C(=C\c1cccs1)C(=O)NCC(c1ccc(C)cc1)N1CCN(C)CC1.
What is the InChIKey of (E)-2-methyl-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is YJERKQZAAIMVHD-OBGWFSINSA-N. The full InChI is InChI=1S/C22H29N3OS/c1-17-6-8-19(9-7-17)21(25-12-10-24(3)11-13-25)16-23-22(26)18(2)15-20-5-4-14-27-20/h4-9,14-15,21H,10-13,16H2,1-3H3,(H,23,26)/b18-15+.
What are the key properties of (E)-2-methyl-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-thiophen-2-ylprop-2-enamide?
(E)-2-methyl-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 383.56 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 110302966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).