(E)-N-(4-methylpiperazin-1-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide

C13H19N3OS — CID 9205614

IUPAC(E)-N-(4-methylpiperazin-1-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NN2CCN(C)CC2)s1
InChIInChI=1S/C13H19N3OS/c1-11-3-4-12(18-11)5-6-13(17)14-16-9-7-15(2)8-10-16/h3-6H,7-10H2,1-2H3,(H,14,17)/b6-5+
InChIKeyNHCBVJZRVXQKEQ-AATRIKPKSA-N
MW265.38 g/mol
LogP1.35
Rot. Bonds3

About (E)-N-(4-methylpiperazin-1-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide

(E)-N-(4-methylpiperazin-1-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide (PubChem CID 9205614) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is (E)-N-(4-methylpiperazin-1-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-methylpiperazin-1-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide
PubChem CID9205614
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name(E)-N-(4-methylpiperazin-1-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NN2CCN(C)CC2)s1
InChIInChI=1S/C13H19N3OS/c1-11-3-4-12(18-11)5-6-13(17)14-16-9-7-15(2)8-10-16/h3-6H,7-10H2,1-2H3,(H,14,17)/b6-5+
InChIKeyNHCBVJZRVXQKEQ-AATRIKPKSA-N
XLogP1.35
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.35
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-methylpiperazin-1-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-(4-methylpiperazin-1-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide (CID 9205614) is (E)-N-(4-methylpiperazin-1-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-methylpiperazin-1-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-methylpiperazin-1-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide is Cc1ccc(/C=C/C(=O)NN2CCN(C)CC2)s1.
What is the InChIKey of (E)-N-(4-methylpiperazin-1-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide?
The InChIKey is NHCBVJZRVXQKEQ-AATRIKPKSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-11-3-4-12(18-11)5-6-13(17)14-16-9-7-15(2)8-10-16/h3-6H,7-10H2,1-2H3,(H,14,17)/b6-5+.
What are the key properties of (E)-N-(4-methylpiperazin-1-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide?
(E)-N-(4-methylpiperazin-1-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide has a molecular weight of 265.38 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-methylpiperazin-1-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 9205614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).