2-[[(2-methoxyethylamino)-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide

C16H28N6O5S — CID 110044433

IUPAC2-[[(2-methoxyethylamino)-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
SMILESCOCCN/C(=N\CC(=O)N(C)C)N1CCN(S(=O)(=O)Cc2ccon2)CC1
InChIInChI=1S/C16H28N6O5S/c1-20(2)15(23)12-18-16(17-5-11-26-3)21-6-8-22(9-7-21)28(24,25)13-14-4-10-27-19-14/h4,10H,5-9,11-13H2,1-3H3,(H,17,18)
InChIKeyFWAWDICHVHHASC-UHFFFAOYSA-N
MW416.50 g/mol
LogP-1.20
Rot. Bonds8

About 2-[[(2-methoxyethylamino)-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide

2-[[(2-methoxyethylamino)-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110044433) has the molecular formula C16H28N6O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is 2-[[(2-methoxyethylamino)-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(2-methoxyethylamino)-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
PubChem CID110044433
Molecular FormulaC16H28N6O5S
Molecular Weight416.50 g/mol
Exact Mass416.18
IUPAC Name2-[[(2-methoxyethylamino)-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
SMILESCOCCN/C(=N\CC(=O)N(C)C)N1CCN(S(=O)(=O)Cc2ccon2)CC1
InChIInChI=1S/C16H28N6O5S/c1-20(2)15(23)12-18-16(17-5-11-26-3)21-6-8-22(9-7-21)28(24,25)13-14-4-10-27-19-14/h4,10H,5-9,11-13H2,1-3H3,(H,17,18)
InChIKeyFWAWDICHVHHASC-UHFFFAOYSA-N
XLogP-1.20
TPSA120.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 5-1.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[[[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 110044430
2-[[(3-ethoxypropylamino)-[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 110043961
N,N-dimethyl-2-[[[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide
CID 110043942
2-[[(2-methoxyethylamino)-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide
CID 111541262
2-[[(2-methoxyethylamino)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 111541344
2-[[[2-(furan-2-yl)ethylamino]-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 110053818
2-[[[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110038469
N,N-dimethyl-2-[[[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 110044596
2-[[ethylamino-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 111412194
2-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 119186920
N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-(1,2-oxazol-3-ylmethylsulfonyl)piperazine-1-carboximidamide
CID 110058104
2-[[2-azaspiro[4.5]decan-2-yl-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110041963

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-methoxyethylamino)-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(2-methoxyethylamino)-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide (CID 110044433) is 2-[[(2-methoxyethylamino)-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(2-methoxyethylamino)-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(2-methoxyethylamino)-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide is COCCN/C(=N\CC(=O)N(C)C)N1CCN(S(=O)(=O)Cc2ccon2)CC1.
What is the InChIKey of 2-[[(2-methoxyethylamino)-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is FWAWDICHVHHASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6O5S/c1-20(2)15(23)12-18-16(17-5-11-26-3)21-6-8-22(9-7-21)28(24,25)13-14-4-10-27-19-14/h4,10H,5-9,11-13H2,1-3H3,(H,17,18).
What are the key properties of 2-[[(2-methoxyethylamino)-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide?
2-[[(2-methoxyethylamino)-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 416.50 g/mol, XLogP of -1.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-methoxyethylamino)-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110044433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).