(E)-3-(5-bromothiophen-2-yl)-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]prop-2-enamide

C18H20BrN3OS — CID 55745505

IUPAC(E)-3-(5-bromothiophen-2-yl)-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)s1)NCc1ccc(N2CCCCC2)nc1
InChIInChI=1S/C18H20BrN3OS/c19-16-7-5-15(24-16)6-9-18(23)21-13-14-4-8-17(20-12-14)22-10-2-1-3-11-22/h4-9,12H,1-3,10-11,13H2,(H,21,23)/b9-6+
InChIKeyPGGIPXXTCVVADM-RMKNXTFCSA-N
MW406.35 g/mol
LogP4.23
Rot. Bonds5

About (E)-3-(5-bromothiophen-2-yl)-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]prop-2-enamide

(E)-3-(5-bromothiophen-2-yl)-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]prop-2-enamide (PubChem CID 55745505) has the molecular formula C18H20BrN3OS and a molecular weight of 406.35 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]prop-2-enamide
PubChem CID55745505
Molecular FormulaC18H20BrN3OS
Molecular Weight406.35 g/mol
Exact Mass405.05
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)s1)NCc1ccc(N2CCCCC2)nc1
InChIInChI=1S/C18H20BrN3OS/c19-16-7-5-15(24-16)6-9-18(23)21-13-14-4-8-17(20-12-14)22-10-2-1-3-11-22/h4-9,12H,1-3,10-11,13H2,(H,21,23)/b9-6+
InChIKeyPGGIPXXTCVVADM-RMKNXTFCSA-N
XLogP4.23
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.35
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(5-bromothiophen-2-yl)-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]prop-2-enamide
CID 46550015
3-(5-bromothiophen-2-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]prop-2-enamide
CID 76863683
(E)-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide
CID 55973148
(E)-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]prop-2-enamide
CID 24672676
5-acetyl-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]thiophene-2-carboxamide
CID 51081411
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2,2-dimethylpropanamide
CID 71842545
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]prop-2-enamide
CID 55972634
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-bromobenzamide
CID 71842550
2,2-dimethyl-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]butanamide
CID 71842567
(2R)-2-amino-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]propanamide
CID 119846624
1-prop-2-enyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 36507156
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methoxyacetamide
CID 71842546

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]prop-2-enamide (CID 55745505) is (E)-3-(5-bromothiophen-2-yl)-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]prop-2-enamide is O=C(/C=C/c1ccc(Br)s1)NCc1ccc(N2CCCCC2)nc1.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]prop-2-enamide?
The InChIKey is PGGIPXXTCVVADM-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H20BrN3OS/c19-16-7-5-15(24-16)6-9-18(23)21-13-14-4-8-17(20-12-14)22-10-2-1-3-11-22/h4-9,12H,1-3,10-11,13H2,(H,21,23)/b9-6+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]prop-2-enamide?
(E)-3-(5-bromothiophen-2-yl)-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]prop-2-enamide has a molecular weight of 406.35 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]prop-2-enamide is sourced from PubChem (CID 55745505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).