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

C26H29N3O2S — CID 25486306

IUPAC(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
SMILESCc1nc(COc2ccccc2/C=C/C(=O)NCc2ccc(CN3CCCC3)cc2)cs1
InChIInChI=1S/C26H29N3O2S/c1-20-28-24(19-32-20)18-31-25-7-3-2-6-23(25)12-13-26(30)27-16-21-8-10-22(11-9-21)17-29-14-4-5-15-29/h2-3,6-13,19H,4-5,14-18H2,1H3,(H,27,30)/b13-12+
InChIKeyRAKFKMOPIOUBJB-OUKQBFOZSA-N
MW447.60 g/mol
LogP4.96
Rot. Bonds9

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

(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide (PubChem CID 25486306) has the molecular formula C26H29N3O2S and a molecular weight of 447.60 g/mol. Its IUPAC name is (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
PubChem CID25486306
Molecular FormulaC26H29N3O2S
Molecular Weight447.60 g/mol
Exact Mass447.20
IUPAC Name(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
SMILESCc1nc(COc2ccccc2/C=C/C(=O)NCc2ccc(CN3CCCC3)cc2)cs1
InChIInChI=1S/C26H29N3O2S/c1-20-28-24(19-32-20)18-31-25-7-3-2-6-23(25)12-13-26(30)27-16-21-8-10-22(11-9-21)17-29-14-4-5-15-29/h2-3,6-13,19H,4-5,14-18H2,1H3,(H,27,30)/b13-12+
InChIKeyRAKFKMOPIOUBJB-OUKQBFOZSA-N
XLogP4.96
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 54.96
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

(E)-N-[(3-fluorophenyl)methyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 46424886
(E)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 55963725
N-[(3-ethoxyphenyl)methyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 55784159
N-[3-[[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 24612754
(E)-N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 55679256
2-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 24642515
(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)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one
CID 26014762
(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)-N-(3-imidazol-1-ylpropyl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 78838533

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide (CID 25486306) is (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide is Cc1nc(COc2ccccc2/C=C/C(=O)NCc2ccc(CN3CCCC3)cc2)cs1.
What is the InChIKey of (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide?
The InChIKey is RAKFKMOPIOUBJB-OUKQBFOZSA-N. The full InChI is InChI=1S/C26H29N3O2S/c1-20-28-24(19-32-20)18-31-25-7-3-2-6-23(25)12-13-26(30)27-16-21-8-10-22(11-9-21)17-29-14-4-5-15-29/h2-3,6-13,19H,4-5,14-18H2,1H3,(H,27,30)/b13-12+.
What are the key properties of (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide?
(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide has a molecular weight of 447.60 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 25486306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).