(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(2-piperidin-1-ylethyl)prop-2-enamide

C16H21N3OS — CID 725583

IUPAC(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(2-piperidin-1-ylethyl)prop-2-enamide
SMILESCc1ccsc1/C=C(\C#N)C(=O)NCCN1CCCCC1
InChIInChI=1S/C16H21N3OS/c1-13-5-10-21-15(13)11-14(12-17)16(20)18-6-9-19-7-3-2-4-8-19/h5,10-11H,2-4,6-9H2,1H3,(H,18,20)/b14-11+
InChIKeyLYKVLANITVZBJE-SDNWHVSQSA-N
MW303.43 g/mol
LogP2.57
Rot. Bonds5

About (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(2-piperidin-1-ylethyl)prop-2-enamide

(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(2-piperidin-1-ylethyl)prop-2-enamide (PubChem CID 725583) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(2-piperidin-1-ylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(2-piperidin-1-ylethyl)prop-2-enamide
PubChem CID725583
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(2-piperidin-1-ylethyl)prop-2-enamide
SMILESCc1ccsc1/C=C(\C#N)C(=O)NCCN1CCCCC1
InChIInChI=1S/C16H21N3OS/c1-13-5-10-21-15(13)11-14(12-17)16(20)18-6-9-19-7-3-2-4-8-19/h5,10-11H,2-4,6-9H2,1H3,(H,18,20)/b14-11+
InChIKeyLYKVLANITVZBJE-SDNWHVSQSA-N
XLogP2.57
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 2135555
N-Benzyl-2-cyano-3-(3-methyl-thiophen-2-yl)-acrylamide
CID 767824
N-isopropyl-1'-[(2E)-3-(2-thienyl)-2-propenoyl]-1,4'-bipiperidine-4-carboxamide
CID 16190389
1-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-oxopyridine-4-carboxamide
CID 42948266
N-(2-(4-(thiophen-2-yl)piperidin-1-yl)ethyl)acetamide
CID 71787066
(2E)-3-(thiophen-2-yl)-N-({1-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]piperidin-4-yl}methyl)prop-2-enamide
CID 1291935
Cambridge id 6577455
CID 2186966
(E)-3,3-dimethyl-4-(3-(thiophen-2-yl)acryloyl)piperazin-2-one
CID 16863790
N-((1-(thiophen-2-ylmethyl)piperidin-4-yl)methyl)pivalamide
CID 16896217
3-ethyl-N-[3-(4-methylpiperazin-1-yl)propyl]thiophene-2-carboxamide
CID 53509646
3-ethyl-N-[2-(4-methylpiperazin-1-yl)propyl]thiophene-2-carboxamide
CID 53610373
(E)-3-(thiophen-2-yl)-N-((1-(thiophen-3-ylmethyl)piperidin-4-yl)methyl)acrylamide
CID 49686877

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(2-piperidin-1-ylethyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(2-piperidin-1-ylethyl)prop-2-enamide (CID 725583) is (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(2-piperidin-1-ylethyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(2-piperidin-1-ylethyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(2-piperidin-1-ylethyl)prop-2-enamide is Cc1ccsc1/C=C(\C#N)C(=O)NCCN1CCCCC1.
What is the InChIKey of (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(2-piperidin-1-ylethyl)prop-2-enamide?
The InChIKey is LYKVLANITVZBJE-SDNWHVSQSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-13-5-10-21-15(13)11-14(12-17)16(20)18-6-9-19-7-3-2-4-8-19/h5,10-11H,2-4,6-9H2,1H3,(H,18,20)/b14-11+.
What are the key properties of (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(2-piperidin-1-ylethyl)prop-2-enamide?
(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(2-piperidin-1-ylethyl)prop-2-enamide has a molecular weight of 303.43 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(2-piperidin-1-ylethyl)prop-2-enamide is sourced from PubChem (CID 725583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).