N-[2-(1H-imidazol-5-yl)ethyl]-3-thiophen-2-ylprop-2-enamide

C12H13N3OS — CID 77021910

IUPACN-[2-(1H-imidazol-5-yl)ethyl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(C=Cc1cccs1)NCCc1cnc[nH]1
InChIInChI=1S/C12H13N3OS/c16-12(4-3-11-2-1-7-17-11)14-6-5-10-8-13-9-15-10/h1-4,7-9H,5-6H2,(H,13,15)(H,14,16)
InChIKeySFBZTNWSSHVYFV-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.84
Rot. Bonds5

About N-[2-(1H-imidazol-5-yl)ethyl]-3-thiophen-2-ylprop-2-enamide

N-[2-(1H-imidazol-5-yl)ethyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 77021910) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is N-[2-(1H-imidazol-5-yl)ethyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound NameN-[2-(1H-imidazol-5-yl)ethyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID77021910
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC NameN-[2-(1H-imidazol-5-yl)ethyl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(C=Cc1cccs1)NCCc1cnc[nH]1
InChIInChI=1S/C12H13N3OS/c16-12(4-3-11-2-1-7-17-11)14-6-5-10-8-13-9-15-10/h1-4,7-9H,5-6H2,(H,13,15)(H,14,16)
InChIKeySFBZTNWSSHVYFV-UHFFFAOYSA-N
XLogP1.84
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]prop-2-enamide
CID 6443545
(E)-3-thiophen-2-yl-N-(2-thiophen-2-ylethyl)prop-2-enamide
CID 17407233
3-(2-chlorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]prop-2-enamide
CID 77022306
(E)-3-(4-aminophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]prop-2-enamide
CID 115344385
N-[2-(1H-imidazol-5-yl)ethyl]but-2-enamide
CID 77051956
4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]butanoic acid
CID 24708663
N-[2-(1H-imidazol-5-yl)ethyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 77022280
N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide
CID 4165696
N-[2-(1H-imidazol-5-yl)ethyl]-3-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
CID 4870069
(E)-N-[3-(methylamino)propyl]-3-thiophen-2-ylprop-2-enamide;hydrochloride
CID 131668133
(E)-N-(3,3-diphenylpropyl)-3-thiophen-2-ylprop-2-enamide
CID 887285
N-[2-(cyclopropylamino)ethyl]-3-thiophen-2-ylprop-2-enamide
CID 76948189

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-imidazol-5-yl)ethyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of N-[2-(1H-imidazol-5-yl)ethyl]-3-thiophen-2-ylprop-2-enamide (CID 77021910) is N-[2-(1H-imidazol-5-yl)ethyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for N-[2-(1H-imidazol-5-yl)ethyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for N-[2-(1H-imidazol-5-yl)ethyl]-3-thiophen-2-ylprop-2-enamide is O=C(C=Cc1cccs1)NCCc1cnc[nH]1.
What is the InChIKey of N-[2-(1H-imidazol-5-yl)ethyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is SFBZTNWSSHVYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c16-12(4-3-11-2-1-7-17-11)14-6-5-10-8-13-9-15-10/h1-4,7-9H,5-6H2,(H,13,15)(H,14,16).
What are the key properties of N-[2-(1H-imidazol-5-yl)ethyl]-3-thiophen-2-ylprop-2-enamide?
N-[2-(1H-imidazol-5-yl)ethyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 247.32 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-imidazol-5-yl)ethyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 77021910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).