2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide

C21H29N5OS — CID 86868228

IUPAC2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide
SMILESC=CCN(Cc1cccs1)C(=O)C(C)N1CCN(c2cc(C)nc(C)n2)CC1
InChIInChI=1S/C21H29N5OS/c1-5-8-26(15-19-7-6-13-28-19)21(27)17(3)24-9-11-25(12-10-24)20-14-16(2)22-18(4)23-20/h5-7,13-14,17H,1,8-12,15H2,2-4H3
InChIKeyIDTFFUCNPZESQB-UHFFFAOYSA-N
MW399.56 g/mol
LogP2.88
Rot. Bonds7

About 2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide

2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 86868228) has the molecular formula C21H29N5OS and a molecular weight of 399.56 g/mol. Its IUPAC name is 2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide
PubChem CID86868228
Molecular FormulaC21H29N5OS
Molecular Weight399.56 g/mol
Exact Mass399.21
IUPAC Name2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide
SMILESC=CCN(Cc1cccs1)C(=O)C(C)N1CCN(c2cc(C)nc(C)n2)CC1
InChIInChI=1S/C21H29N5OS/c1-5-8-26(15-19-7-6-13-28-19)21(27)17(3)24-9-11-25(12-10-24)20-14-16(2)22-18(4)23-20/h5-7,13-14,17H,1,8-12,15H2,2-4H3
InChIKeyIDTFFUCNPZESQB-UHFFFAOYSA-N
XLogP2.88
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[1-oxo-1-[prop-2-enyl(thiophen-2-ylmethyl)amino]propan-2-yl]piperidine-4-carboxylic acid;hydrochloride
CID 119907626
N-methyl-1-[1-oxo-1-[prop-2-enyl(thiophen-2-ylmethyl)amino]propan-2-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 86984231
2-(3-fluoro-4-methylanilino)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide
CID 78842146
2-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]sulfanylpropanoic acid
CID 43238313
2-(1-hydroxypropan-2-ylsulfanyl)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
CID 113244573
(2R)-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 52908661
2-(3-ethylanilino)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide
CID 78841830
2-[[1-(2,6-dimethylpyrimidin-4-yl)azetidin-3-yl]-methylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 171704511
2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-N'-hydroxypropanimidamide
CID 77012254
2-(4-methoxyphenoxy)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
CID 78801568
2-(4-methylphenoxy)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
CID 67511579
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide
CID 24548158

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of 2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide (CID 86868228) is 2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for 2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for 2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide is C=CCN(Cc1cccs1)C(=O)C(C)N1CCN(c2cc(C)nc(C)n2)CC1.
What is the InChIKey of 2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is IDTFFUCNPZESQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5OS/c1-5-8-26(15-19-7-6-13-28-19)21(27)17(3)24-9-11-25(12-10-24)20-14-16(2)22-18(4)23-20/h5-7,13-14,17H,1,8-12,15H2,2-4H3.
What are the key properties of 2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide?
2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 399.56 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 86868228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).