2-[4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide

C18H29N5O3S — CID 55428345

IUPAC2-[4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CN1CCN(C(=O)CSc2nc(C)cc(C)n2)CC1
InChIInChI=1S/C18H29N5O3S/c1-14-11-15(2)21-18(20-14)27-13-17(25)23-8-6-22(7-9-23)12-16(24)19-5-4-10-26-3/h11H,4-10,12-13H2,1-3H3,(H,19,24)
InChIKeyOKJUOHFTSCDICT-UHFFFAOYSA-N
MW395.53 g/mol
LogP0.48
Rot. Bonds9

About 2-[4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide

2-[4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide (PubChem CID 55428345) has the molecular formula C18H29N5O3S and a molecular weight of 395.53 g/mol. Its IUPAC name is 2-[4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
PubChem CID55428345
Molecular FormulaC18H29N5O3S
Molecular Weight395.53 g/mol
Exact Mass395.20
IUPAC Name2-[4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CN1CCN(C(=O)CSc2nc(C)cc(C)n2)CC1
InChIInChI=1S/C18H29N5O3S/c1-14-11-15(2)21-18(20-14)27-13-17(25)23-8-6-22(7-9-23)12-16(24)19-5-4-10-26-3/h11H,4-10,12-13H2,1-3H3,(H,19,24)
InChIKeyOKJUOHFTSCDICT-UHFFFAOYSA-N
XLogP0.48
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-[4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide (CID 55428345) is 2-[4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-[4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-[4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide is COCCCNC(=O)CN1CCN(C(=O)CSc2nc(C)cc(C)n2)CC1.
What is the InChIKey of 2-[4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide?
The InChIKey is OKJUOHFTSCDICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O3S/c1-14-11-15(2)21-18(20-14)27-13-17(25)23-8-6-22(7-9-23)12-16(24)19-5-4-10-26-3/h11H,4-10,12-13H2,1-3H3,(H,19,24).
What are the key properties of 2-[4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide?
2-[4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide has a molecular weight of 395.53 g/mol, XLogP of 0.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 55428345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).