N-(1H-imidazol-5-ylmethyl)-3-(3-methylthiophen-2-yl)prop-2-enamide

C12H13N3OS — CID 77075428

IUPACN-(1H-imidazol-5-ylmethyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccsc1C=CC(=O)NCc1cnc[nH]1
InChIInChI=1S/C12H13N3OS/c1-9-4-5-17-11(9)2-3-12(16)14-7-10-6-13-8-15-10/h2-6,8H,7H2,1H3,(H,13,15)(H,14,16)
InChIKeySMKVATDHOFVSNX-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.11
Rot. Bonds4

About N-(1H-imidazol-5-ylmethyl)-3-(3-methylthiophen-2-yl)prop-2-enamide

N-(1H-imidazol-5-ylmethyl)-3-(3-methylthiophen-2-yl)prop-2-enamide (PubChem CID 77075428) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is N-(1H-imidazol-5-ylmethyl)-3-(3-methylthiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(1H-imidazol-5-ylmethyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
PubChem CID77075428
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC NameN-(1H-imidazol-5-ylmethyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccsc1C=CC(=O)NCc1cnc[nH]1
InChIInChI=1S/C12H13N3OS/c1-9-4-5-17-11(9)2-3-12(16)14-7-10-6-13-8-15-10/h2-6,8H,7H2,1H3,(H,13,15)(H,14,16)
InChIKeySMKVATDHOFVSNX-UHFFFAOYSA-N
XLogP2.11
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.11
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

N-(1H-imidazol-5-ylmethyl)but-2-enamide
CID 77075616
(E)-N-ethyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 60636518
3-(3-methylthiophen-2-yl)-N-(2H-tetrazol-5-ylmethyl)prop-2-enamide
CID 76924492
(E)-3-(4-aminophenyl)-N-(1H-imidazol-5-ylmethyl)prop-2-enamide
CID 113290978
3-(2-bromophenyl)-N-(1H-imidazol-5-ylmethyl)prop-2-enamide
CID 77075664
N-(1H-imidazol-5-ylmethyl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 77075442
(E)-N-[(2-chlorophenyl)methyl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 9165268
N-(1H-imidazol-5-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 77075635
5-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]pentanoic acid
CID 76931596
N-methyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 76872160
(E)-N-(2-ethylbutyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 113232022
3-(2,4-dichlorophenyl)-N-(1H-imidazol-5-ylmethyl)prop-2-enamide
CID 77075438

Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-5-ylmethyl)-3-(3-methylthiophen-2-yl)prop-2-enamide?
The IUPAC name of N-(1H-imidazol-5-ylmethyl)-3-(3-methylthiophen-2-yl)prop-2-enamide (CID 77075428) is N-(1H-imidazol-5-ylmethyl)-3-(3-methylthiophen-2-yl)prop-2-enamide.
What is the SMILES notation for N-(1H-imidazol-5-ylmethyl)-3-(3-methylthiophen-2-yl)prop-2-enamide?
The canonical SMILES for N-(1H-imidazol-5-ylmethyl)-3-(3-methylthiophen-2-yl)prop-2-enamide is Cc1ccsc1C=CC(=O)NCc1cnc[nH]1.
What is the InChIKey of N-(1H-imidazol-5-ylmethyl)-3-(3-methylthiophen-2-yl)prop-2-enamide?
The InChIKey is SMKVATDHOFVSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-9-4-5-17-11(9)2-3-12(16)14-7-10-6-13-8-15-10/h2-6,8H,7H2,1H3,(H,13,15)(H,14,16).
What are the key properties of N-(1H-imidazol-5-ylmethyl)-3-(3-methylthiophen-2-yl)prop-2-enamide?
N-(1H-imidazol-5-ylmethyl)-3-(3-methylthiophen-2-yl)prop-2-enamide has a molecular weight of 247.32 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-5-ylmethyl)-3-(3-methylthiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 77075428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).