(E)-N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide

C17H22N6OS — CID 122254274

IUPAC(E)-N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide
SMILESCN(C)c1nc(CNC(=O)/C=C/c2cccs2)nc(N2CCCC2)n1
InChIInChI=1S/C17H22N6OS/c1-22(2)16-19-14(20-17(21-16)23-9-3-4-10-23)12-18-15(24)8-7-13-6-5-11-25-13/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,18,24)/b8-7+
InChIKeyFEAMBJPSJJVSKQ-BQYQJAHWSA-N
MW358.47 g/mol
LogP1.93
Rot. Bonds6

About (E)-N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide

(E)-N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 122254274) has the molecular formula C17H22N6OS and a molecular weight of 358.47 g/mol. Its IUPAC name is (E)-N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID122254274
Molecular FormulaC17H22N6OS
Molecular Weight358.47 g/mol
Exact Mass358.16
IUPAC Name(E)-N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide
SMILESCN(C)c1nc(CNC(=O)/C=C/c2cccs2)nc(N2CCCC2)n1
InChIInChI=1S/C17H22N6OS/c1-22(2)16-19-14(20-17(21-16)23-9-3-4-10-23)12-18-15(24)8-7-13-6-5-11-25-13/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,18,24)/b8-7+
InChIKeyFEAMBJPSJJVSKQ-BQYQJAHWSA-N
XLogP1.93
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide
CID 171137010
N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]thiophene-2-carboxamide
CID 122254172
N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-4-thiophen-2-ylbenzamide
CID 122254324
(E)-N-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide
CID 121138116
(E)-N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-3-thiophen-2-ylprop-2-enamide
CID 122356561
N-[[4-(dimethylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]methyl]-2-(3-methylphenyl)acetamide
CID 122254556
N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-methylbenzamide
CID 122254152
N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-(3-methylthiophen-2-yl)propanamide
CID 122254357
N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-9H-xanthene-9-carboxamide
CID 122254285
4-acetyl-N-[[4-(dimethylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]methyl]benzamide
CID 122254637
N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-2-phenoxyacetamide
CID 122254169
3-(dimethylamino)-N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]benzamide
CID 122254297

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide (CID 122254274) is (E)-N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide is CN(C)c1nc(CNC(=O)/C=C/c2cccs2)nc(N2CCCC2)n1.
What is the InChIKey of (E)-N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is FEAMBJPSJJVSKQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H22N6OS/c1-22(2)16-19-14(20-17(21-16)23-9-3-4-10-23)12-18-15(24)8-7-13-6-5-11-25-13/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,18,24)/b8-7+.
What are the key properties of (E)-N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide?
(E)-N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 358.47 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 122254274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).