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

C20H22N4O2S — CID 78838533

IUPAC(E)-N-(3-imidazol-1-ylpropyl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
SMILESCc1nc(COc2ccccc2/C=C/C(=O)NCCCn2ccnc2)cs1
InChIInChI=1S/C20H22N4O2S/c1-16-23-18(14-27-16)13-26-19-6-3-2-5-17(19)7-8-20(25)22-9-4-11-24-12-10-21-15-24/h2-3,5-8,10,12,14-15H,4,9,11,13H2,1H3,(H,22,25)/b8-7+
InChIKeyIDXRRNOMYWVFSE-BQYQJAHWSA-N
MW382.49 g/mol
LogP3.45
Rot. Bonds9

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

(E)-N-(3-imidazol-1-ylpropyl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (PubChem CID 78838533) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is (E)-N-(3-imidazol-1-ylpropyl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-imidazol-1-ylpropyl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
PubChem CID78838533
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name(E)-N-(3-imidazol-1-ylpropyl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
SMILESCc1nc(COc2ccccc2/C=C/C(=O)NCCCn2ccnc2)cs1
InChIInChI=1S/C20H22N4O2S/c1-16-23-18(14-27-16)13-26-19-6-3-2-5-17(19)7-8-20(25)22-9-4-11-24-12-10-21-15-24/h2-3,5-8,10,12,14-15H,4,9,11,13H2,1H3,(H,22,25)/b8-7+
InChIKeyIDXRRNOMYWVFSE-BQYQJAHWSA-N
XLogP3.45
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-hexyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 46538160
(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]prop-2-enamide
CID 98909473
(E)-N-[2-(diethylamino)-2-oxoethyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 48532439
(E)-3-(2-hydroxyphenyl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide
CID 176908605
N-[2-(3,4-difluorophenoxy)ethyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 72688695
(E)-N-(4-methylsulfonylphenyl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 43039021
(E)-N-(benzimidazol-1-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 24669672
(E)-N-[(3-fluorophenyl)methyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 46424886
3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(3-pyrazol-1-ylpropyl)prop-2-enamide
CID 55600166
(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N'-(2,3,4,5,6-pentafluorophenyl)prop-2-enehydrazide
CID 26053287
(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 25486306
(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[4-(1,3-oxazol-5-yl)phenyl]prop-2-enamide
CID 78890187

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-imidazol-1-ylpropyl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(3-imidazol-1-ylpropyl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (CID 78838533) is (E)-N-(3-imidazol-1-ylpropyl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(3-imidazol-1-ylpropyl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(3-imidazol-1-ylpropyl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is Cc1nc(COc2ccccc2/C=C/C(=O)NCCCn2ccnc2)cs1.
What is the InChIKey of (E)-N-(3-imidazol-1-ylpropyl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
The InChIKey is IDXRRNOMYWVFSE-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-16-23-18(14-27-16)13-26-19-6-3-2-5-17(19)7-8-20(25)22-9-4-11-24-12-10-21-15-24/h2-3,5-8,10,12,14-15H,4,9,11,13H2,1H3,(H,22,25)/b8-7+.
What are the key properties of (E)-N-(3-imidazol-1-ylpropyl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
(E)-N-(3-imidazol-1-ylpropyl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide has a molecular weight of 382.49 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-imidazol-1-ylpropyl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 78838533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).