(E)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide

C18H18N4OS — CID 37423715

IUPAC(E)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCc1nc(/C=C/C(=O)NCc2ccc(Cn3ccnc3)cc2)cs1
InChIInChI=1S/C18H18N4OS/c1-14-21-17(12-24-14)6-7-18(23)20-10-15-2-4-16(5-3-15)11-22-9-8-19-13-22/h2-9,12-13H,10-11H2,1H3,(H,20,23)/b7-6+
InChIKeyJOAKVBKPMMVYPL-VOTSOKGWSA-N
MW338.44 g/mol
LogP3.03
Rot. Bonds6

About (E)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide

(E)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (PubChem CID 37423715) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is (E)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
PubChem CID37423715
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name(E)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCc1nc(/C=C/C(=O)NCc2ccc(Cn3ccnc3)cc2)cs1
InChIInChI=1S/C18H18N4OS/c1-14-21-17(12-24-14)6-7-18(23)20-10-15-2-4-16(5-3-15)11-22-9-8-19-13-22/h2-9,12-13H,10-11H2,1H3,(H,20,23)/b7-6+
InChIKeyJOAKVBKPMMVYPL-VOTSOKGWSA-N
XLogP3.03
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]methyl]benzoate
CID 17423421
(E)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-naphthalen-1-ylprop-2-enamide
CID 34906993
(E)-N-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 55701110
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[[2-[4-(pyrazol-1-ylmethyl)phenyl]phenyl]methyl]prop-2-enamide
CID 56547770
(E)-3-(2,4-dimethoxyphenyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 37426781
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2,5-dimethylfuran-3-carboxamide
CID 34906914
(E)-N-[(2R)-2-hydroxypropyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 83058567
(E)-3-(4-ethylphenyl)-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 24650019
(E)-N-hydroxy-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 131237074
(E)-N-(2-ethylbutyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 115612896
(2R)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylsulfonylpropanamide
CID 94029530
(E)-N-(1-methylpyrazol-3-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 16617501

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (CID 37423715) is (E)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is Cc1nc(/C=C/C(=O)NCc2ccc(Cn3ccnc3)cc2)cs1.
What is the InChIKey of (E)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The InChIKey is JOAKVBKPMMVYPL-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-14-21-17(12-24-14)6-7-18(23)20-10-15-2-4-16(5-3-15)11-22-9-8-19-13-22/h2-9,12-13H,10-11H2,1H3,(H,20,23)/b7-6+.
What are the key properties of (E)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
(E)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide has a molecular weight of 338.44 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is sourced from PubChem (CID 37423715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).