(E)-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide

C22H25N3O2S — CID 9168429

IUPAC(E)-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
SMILESCOc1ccccc1CN(Cc1cccs1)C(=O)/C=C/c1c(C)nn(C)c1C
InChIInChI=1S/C22H25N3O2S/c1-16-20(17(2)24(3)23-16)11-12-22(26)25(15-19-9-7-13-28-19)14-18-8-5-6-10-21(18)27-4/h5-13H,14-15H2,1-4H3/b12-11+
InChIKeyOBWCKOJSNAWHRY-VAWYXSNFSA-N
MW395.53 g/mol
LogP4.35
Rot. Bonds7

About (E)-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide

(E)-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (PubChem CID 9168429) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is (E)-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
PubChem CID9168429
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name(E)-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
SMILESCOc1ccccc1CN(Cc1cccs1)C(=O)/C=C/c1c(C)nn(C)c1C
InChIInChI=1S/C22H25N3O2S/c1-16-20(17(2)24(3)23-16)11-12-22(26)25(15-19-9-7-13-28-19)14-18-8-5-6-10-21(18)27-4/h5-13H,14-15H2,1-4H3/b12-11+
InChIKeyOBWCKOJSNAWHRY-VAWYXSNFSA-N
XLogP4.35
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 26905554
(E)-3-(3-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 8700034
2-amino-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 119268849
(E)-N-[(2-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 55498850
N-[(2-methoxyphenyl)methyl]-5-methyl-N-(thiophen-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 47074235
2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 55595726
3-amino-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)propanamide
CID 119268847
N-[(2-methoxyphenyl)methyl]-3-methylsulfonyl-N-(thiophen-2-ylmethyl)propanamide
CID 134034593
2-hydroxy-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)benzamide
CID 112795014
2-ethyl-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)butanamide
CID 112795027
N-[(2-methoxyphenyl)methyl]-2-(methylamino)-N-(thiophen-2-ylmethyl)acetamide
CID 119685026
N-[(2-methoxyphenyl)methyl]-2-methyl-N-(thiophen-2-ylmethyl)pentanamide
CID 112795029

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (CID 9168429) is (E)-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is COc1ccccc1CN(Cc1cccs1)C(=O)/C=C/c1c(C)nn(C)c1C.
What is the InChIKey of (E)-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The InChIKey is OBWCKOJSNAWHRY-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-16-20(17(2)24(3)23-16)11-12-22(26)25(15-19-9-7-13-28-19)14-18-8-5-6-10-21(18)27-4/h5-13H,14-15H2,1-4H3/b12-11+.
What are the key properties of (E)-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
(E)-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide has a molecular weight of 395.53 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 9168429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).