N,N-dimethyl-2-[[N-(2-methylsulfanylethyl)-N'-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]carbamimidoyl]amino]acetamide

C18H27N5O3S — CID 110034255

IUPACN,N-dimethyl-2-[[N-(2-methylsulfanylethyl)-N'-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]carbamimidoyl]amino]acetamide
SMILESCSCCN/C(=N\Cc1ccc(N2CCOC2=O)cc1)NCC(=O)N(C)C
InChIInChI=1S/C18H27N5O3S/c1-22(2)16(24)13-21-17(19-8-11-27-3)20-12-14-4-6-15(7-5-14)23-9-10-26-18(23)25/h4-7H,8-13H2,1-3H3,(H2,19,20,21)
InChIKeyJTYIZHKBEMOYHO-UHFFFAOYSA-N
MW393.51 g/mol
LogP1.13
Rot. Bonds8

About N,N-dimethyl-2-[[N-(2-methylsulfanylethyl)-N'-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]carbamimidoyl]amino]acetamide

N,N-dimethyl-2-[[N-(2-methylsulfanylethyl)-N'-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]carbamimidoyl]amino]acetamide (PubChem CID 110034255) has the molecular formula C18H27N5O3S and a molecular weight of 393.51 g/mol. Its IUPAC name is N,N-dimethyl-2-[[N-(2-methylsulfanylethyl)-N'-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[N-(2-methylsulfanylethyl)-N'-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]carbamimidoyl]amino]acetamide
PubChem CID110034255
Molecular FormulaC18H27N5O3S
Molecular Weight393.51 g/mol
Exact Mass393.18
IUPAC NameN,N-dimethyl-2-[[N-(2-methylsulfanylethyl)-N'-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]carbamimidoyl]amino]acetamide
SMILESCSCCN/C(=N\Cc1ccc(N2CCOC2=O)cc1)NCC(=O)N(C)C
InChIInChI=1S/C18H27N5O3S/c1-22(2)16(24)13-21-17(19-8-11-27-3)20-12-14-4-6-15(7-5-14)23-9-10-26-18(23)25/h4-7H,8-13H2,1-3H3,(H2,19,20,21)
InChIKeyJTYIZHKBEMOYHO-UHFFFAOYSA-N
XLogP1.13
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[[N-ethyl-N'-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110035731
2-[[N'-[(4-methoxyphenyl)methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111841910
N,N-dimethyl-2-[[N-(2-methylsulfanylethyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111346205
2-[[N'-[(4-bromophenyl)methyl]-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111977607
2-[[N-butan-2-yl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545364
2-[[N'-benzyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111187521
2-[[N-cyclohexyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365111
1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]guanidine
CID 110051410
2-[[N'-[(4-chlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111131210
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111777527
2-[[N-cyclohexyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365110
2-[[N'-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035530

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[N-(2-methylsulfanylethyl)-N'-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[N-(2-methylsulfanylethyl)-N'-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]carbamimidoyl]amino]acetamide (CID 110034255) is N,N-dimethyl-2-[[N-(2-methylsulfanylethyl)-N'-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[N-(2-methylsulfanylethyl)-N'-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[N-(2-methylsulfanylethyl)-N'-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]carbamimidoyl]amino]acetamide is CSCCN/C(=N\Cc1ccc(N2CCOC2=O)cc1)NCC(=O)N(C)C.
What is the InChIKey of N,N-dimethyl-2-[[N-(2-methylsulfanylethyl)-N'-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]carbamimidoyl]amino]acetamide?
The InChIKey is JTYIZHKBEMOYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O3S/c1-22(2)16(24)13-21-17(19-8-11-27-3)20-12-14-4-6-15(7-5-14)23-9-10-26-18(23)25/h4-7H,8-13H2,1-3H3,(H2,19,20,21).
What are the key properties of N,N-dimethyl-2-[[N-(2-methylsulfanylethyl)-N'-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]carbamimidoyl]amino]acetamide?
N,N-dimethyl-2-[[N-(2-methylsulfanylethyl)-N'-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]carbamimidoyl]amino]acetamide has a molecular weight of 393.51 g/mol, XLogP of 1.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[N-(2-methylsulfanylethyl)-N'-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 110034255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).