(E)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-thiophen-3-ylprop-2-enamide

C22H29N3O2S — CID 10905430

IUPAC(E)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-thiophen-3-ylprop-2-enamide
SMILESCOc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccsc2)CC1
InChIInChI=1S/C22H29N3O2S/c1-27-21-7-3-2-6-20(21)25-15-13-24(14-16-25)12-5-4-11-23-22(26)9-8-19-10-17-28-18-19/h2-3,6-10,17-18H,4-5,11-16H2,1H3,(H,23,26)/b9-8+
InChIKeyAPNJSCJYYJPREB-CMDGGOBGSA-N
MW399.56 g/mol
LogP3.49
Rot. Bonds9

About (E)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-thiophen-3-ylprop-2-enamide

(E)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-thiophen-3-ylprop-2-enamide (PubChem CID 10905430) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is (E)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-thiophen-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-thiophen-3-ylprop-2-enamide
PubChem CID10905430
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name(E)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-thiophen-3-ylprop-2-enamide
SMILESCOc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccsc2)CC1
InChIInChI=1S/C22H29N3O2S/c1-27-21-7-3-2-6-20(21)25-15-13-24(14-16-25)12-5-4-11-23-22(26)9-8-19-10-17-28-18-19/h2-3,6-10,17-18H,4-5,11-16H2,1H3,(H,23,26)/b9-8+
InChIKeyAPNJSCJYYJPREB-CMDGGOBGSA-N
XLogP3.49
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-thiophen-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-thiophen-3-ylprop-2-enamide (CID 10905430) is (E)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-thiophen-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-thiophen-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-thiophen-3-ylprop-2-enamide is COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccsc2)CC1.
What is the InChIKey of (E)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-thiophen-3-ylprop-2-enamide?
The InChIKey is APNJSCJYYJPREB-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-27-21-7-3-2-6-20(21)25-15-13-24(14-16-25)12-5-4-11-23-22(26)9-8-19-10-17-28-18-19/h2-3,6-10,17-18H,4-5,11-16H2,1H3,(H,23,26)/b9-8+.
What are the key properties of (E)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-thiophen-3-ylprop-2-enamide?
(E)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-thiophen-3-ylprop-2-enamide has a molecular weight of 399.56 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-thiophen-3-ylprop-2-enamide is sourced from PubChem (CID 10905430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).