(E)-3-(3-methylthiophen-2-yl)-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide

C21H27N2OS+ — CID 8546096

IUPAC(E)-3-(3-methylthiophen-2-yl)-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide
SMILESCc1ccsc1/C=C/C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1
InChIInChI=1S/C21H26N2OS/c1-17-11-14-25-20(17)9-10-21(24)22-15-18-5-7-19(8-6-18)16-23-12-3-2-4-13-23/h5-11,14H,2-4,12-13,15-16H2,1H3,(H,22,24)/p+1/b10-9+
InChIKeySQEDUQAGXAIPRG-MDZDMXLPSA-O
MW355.53 g/mol
LogP2.95
Rot. Bonds6

About (E)-3-(3-methylthiophen-2-yl)-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide

(E)-3-(3-methylthiophen-2-yl)-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide (PubChem CID 8546096) has the molecular formula C21H27N2OS+ and a molecular weight of 355.53 g/mol. Its IUPAC name is (E)-3-(3-methylthiophen-2-yl)-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-methylthiophen-2-yl)-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide
PubChem CID8546096
Molecular FormulaC21H27N2OS+
Molecular Weight355.53 g/mol
Exact Mass355.18
IUPAC Name(E)-3-(3-methylthiophen-2-yl)-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide
SMILESCc1ccsc1/C=C/C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1
InChIInChI=1S/C21H26N2OS/c1-17-11-14-25-20(17)9-10-21(24)22-15-18-5-7-19(8-6-18)16-23-12-3-2-4-13-23/h5-11,14H,2-4,12-13,15-16H2,1H3,(H,22,24)/p+1/b10-9+
InChIKeySQEDUQAGXAIPRG-MDZDMXLPSA-O
XLogP2.95
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-methylthiophen-2-yl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 9481514
(E)-N-ethyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 60636518
N-methyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 76872160
(E)-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 115701251
(E)-3-(3-methylthiophen-2-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 9143238
(E)-N-[(2-chlorophenyl)methyl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 9165268
3-(3-methylthiophen-2-yl)-N-(2H-tetrazol-5-ylmethyl)prop-2-enamide
CID 76924492
(E)-N-(2-ethylbutyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 113232022
N-(1H-imidazol-5-ylmethyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 77075428
(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 107847318
N-[(2R)-1-hydroxypropan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 79027874
(E)-N-(2-hydroxy-4-methylpentyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 103771088

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methylthiophen-2-yl)-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-methylthiophen-2-yl)-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide (CID 8546096) is (E)-3-(3-methylthiophen-2-yl)-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-methylthiophen-2-yl)-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-methylthiophen-2-yl)-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide is Cc1ccsc1/C=C/C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1.
What is the InChIKey of (E)-3-(3-methylthiophen-2-yl)-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide?
The InChIKey is SQEDUQAGXAIPRG-MDZDMXLPSA-O. The full InChI is InChI=1S/C21H26N2OS/c1-17-11-14-25-20(17)9-10-21(24)22-15-18-5-7-19(8-6-18)16-23-12-3-2-4-13-23/h5-11,14H,2-4,12-13,15-16H2,1H3,(H,22,24)/p+1/b10-9+.
What are the key properties of (E)-3-(3-methylthiophen-2-yl)-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide?
(E)-3-(3-methylthiophen-2-yl)-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide has a molecular weight of 355.53 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methylthiophen-2-yl)-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 8546096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).