(E)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-3-phenylbut-2-enamide

C21H27N3OS — CID 110303053

IUPAC(E)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-3-phenylbut-2-enamide
SMILESC/C(=C\C(=O)NCC(c1cccs1)N1CCN(C)CC1)c1ccccc1
InChIInChI=1S/C21H27N3OS/c1-17(18-7-4-3-5-8-18)15-21(25)22-16-19(20-9-6-14-26-20)24-12-10-23(2)11-13-24/h3-9,14-15,19H,10-13,16H2,1-2H3,(H,22,25)/b17-15+
InChIKeyQDMGXUSPIOYBSN-BMRADRMJSA-N
MW369.53 g/mol
LogP3.26
Rot. Bonds6

About (E)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-3-phenylbut-2-enamide

(E)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-3-phenylbut-2-enamide (PubChem CID 110303053) has the molecular formula C21H27N3OS and a molecular weight of 369.53 g/mol. Its IUPAC name is (E)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-3-phenylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-3-phenylbut-2-enamide
PubChem CID110303053
Molecular FormulaC21H27N3OS
Molecular Weight369.53 g/mol
Exact Mass369.19
IUPAC Name(E)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-3-phenylbut-2-enamide
SMILESC/C(=C\C(=O)NCC(c1cccs1)N1CCN(C)CC1)c1ccccc1
InChIInChI=1S/C21H27N3OS/c1-17(18-7-4-3-5-8-18)15-21(25)22-16-19(20-9-6-14-26-20)24-12-10-23(2)11-13-24/h3-9,14-15,19H,10-13,16H2,1-2H3,(H,22,25)/b17-15+
InChIKeyQDMGXUSPIOYBSN-BMRADRMJSA-N
XLogP3.26
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 53.26
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

3-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)but-2-enamide
CID 134057487
N-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-2,2-diphenylacetamide
CID 8798410
N-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-4-phenylbutanamide
CID 51728290
2-methoxy-N-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]acetamide
CID 94670619
N-[(2S)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 35042267
N-[(2R)-2-piperidin-1-yl-2-thiophen-2-ylethyl]benzamide
CID 34950040
N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]morpholine-4-carboxamide
CID 93159855
N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 43006371
1-benzyl-3-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]thiourea
CID 30726004
(E)-N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3-phenylbut-2-enamide
CID 134028185
1-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-3-(2-phenylethyl)thiourea
CID 30726015
3-(2-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]propanamide
CID 110622453

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-3-phenylbut-2-enamide?
The IUPAC name of (E)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-3-phenylbut-2-enamide (CID 110303053) is (E)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-3-phenylbut-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-3-phenylbut-2-enamide?
The canonical SMILES for (E)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-3-phenylbut-2-enamide is C/C(=C\C(=O)NCC(c1cccs1)N1CCN(C)CC1)c1ccccc1.
What is the InChIKey of (E)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-3-phenylbut-2-enamide?
The InChIKey is QDMGXUSPIOYBSN-BMRADRMJSA-N. The full InChI is InChI=1S/C21H27N3OS/c1-17(18-7-4-3-5-8-18)15-21(25)22-16-19(20-9-6-14-26-20)24-12-10-23(2)11-13-24/h3-9,14-15,19H,10-13,16H2,1-2H3,(H,22,25)/b17-15+.
What are the key properties of (E)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-3-phenylbut-2-enamide?
(E)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-3-phenylbut-2-enamide has a molecular weight of 369.53 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-3-phenylbut-2-enamide is sourced from PubChem (CID 110303053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).