(E)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-(5-phenylthiophen-2-yl)prop-2-enamide

C23H24N4OS — CID 17415370

IUPAC(E)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-(5-phenylthiophen-2-yl)prop-2-enamide
SMILESCN1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccccc4)s3)cn2)CC1
InChIInChI=1S/C23H24N4OS/c1-26-13-15-27(16-14-26)22-11-7-19(17-24-22)25-23(28)12-9-20-8-10-21(29-20)18-5-3-2-4-6-18/h2-12,17H,13-16H2,1H3,(H,25,28)/b12-9+
InChIKeyOZGZAILOSHXYIY-FMIVXFBMSA-N
MW404.54 g/mol
LogP4.21
Rot. Bonds5

About (E)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-(5-phenylthiophen-2-yl)prop-2-enamide

(E)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-(5-phenylthiophen-2-yl)prop-2-enamide (PubChem CID 17415370) has the molecular formula C23H24N4OS and a molecular weight of 404.54 g/mol. Its IUPAC name is (E)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-(5-phenylthiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-(5-phenylthiophen-2-yl)prop-2-enamide
PubChem CID17415370
Molecular FormulaC23H24N4OS
Molecular Weight404.54 g/mol
Exact Mass404.17
IUPAC Name(E)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-(5-phenylthiophen-2-yl)prop-2-enamide
SMILESCN1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccccc4)s3)cn2)CC1
InChIInChI=1S/C23H24N4OS/c1-26-13-15-27(16-14-26)22-11-7-19(17-24-22)25-23(28)12-9-20-8-10-21(29-20)18-5-3-2-4-6-18/h2-12,17H,13-16H2,1H3,(H,25,28)/b12-9+
InChIKeyOZGZAILOSHXYIY-FMIVXFBMSA-N
XLogP4.21
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(4-acetamidophenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 7667582
(E)-N-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide
CID 55585362
(E)-N-(4-methoxyphenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 7667979
(E)-N-(3,5-dimethoxyphenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 7668716
(E)-N-(3-acetylphenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 7668831
(E)-3-phenyl-N-[6-[4-(thiophene-2-carbonyl)piperazin-1-yl]-3-pyridinyl]prop-2-enamide
CID 46042022
(E)-N-[6-[4-(2-hydroxypropyl)piperazin-1-yl]-3-pyridinyl]-3-phenylprop-2-enamide
CID 42850310
(E)-3-phenyl-N-[6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]prop-2-enamide
CID 42857400
(E)-3-(2-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]prop-2-enamide
CID 122299224
(E)-4-oxo-4-[(6-piperidin-1-yl-3-pyridinyl)amino]but-2-enoic acid
CID 60941834
(2R)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-phenylsulfanylpropanamide
CID 25396381
N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-phenylbutanamide
CID 51327852

Frequently Asked Questions

What is the IUPAC name of (E)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-(5-phenylthiophen-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-(5-phenylthiophen-2-yl)prop-2-enamide (CID 17415370) is (E)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-(5-phenylthiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-(5-phenylthiophen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-(5-phenylthiophen-2-yl)prop-2-enamide is CN1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccccc4)s3)cn2)CC1.
What is the InChIKey of (E)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-(5-phenylthiophen-2-yl)prop-2-enamide?
The InChIKey is OZGZAILOSHXYIY-FMIVXFBMSA-N. The full InChI is InChI=1S/C23H24N4OS/c1-26-13-15-27(16-14-26)22-11-7-19(17-24-22)25-23(28)12-9-20-8-10-21(29-20)18-5-3-2-4-6-18/h2-12,17H,13-16H2,1H3,(H,25,28)/b12-9+.
What are the key properties of (E)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-(5-phenylthiophen-2-yl)prop-2-enamide?
(E)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-(5-phenylthiophen-2-yl)prop-2-enamide has a molecular weight of 404.54 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-(5-phenylthiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 17415370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).