N,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide

C20H28N4O3S2 — CID 110047086

IUPACN,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide
SMILESCc1cc(C/N=C(\NCCc2cccs2)NCC(=O)N(C)C)ccc1S(C)(=O)=O
InChIInChI=1S/C20H28N4O3S2/c1-15-12-16(7-8-18(15)29(4,26)27)13-22-20(23-14-19(25)24(2)3)21-10-9-17-6-5-11-28-17/h5-8,11-12H,9-10,13-14H2,1-4H3,(H2,21,22,23)
InChIKeyWAOBIWMEYQHEEW-UHFFFAOYSA-N
MW436.60 g/mol
LogP1.83
Rot. Bonds8

About N,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide

N,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide (PubChem CID 110047086) has the molecular formula C20H28N4O3S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is N,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide
PubChem CID110047086
Molecular FormulaC20H28N4O3S2
Molecular Weight436.60 g/mol
Exact Mass436.16
IUPAC NameN,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide
SMILESCc1cc(C/N=C(\NCCc2cccs2)NCC(=O)N(C)C)ccc1S(C)(=O)=O
InChIInChI=1S/C20H28N4O3S2/c1-15-12-16(7-8-18(15)29(4,26)27)13-22-20(23-14-19(25)24(2)3)21-10-9-17-6-5-11-28-17/h5-8,11-12H,9-10,13-14H2,1-4H3,(H2,21,22,23)
InChIKeyWAOBIWMEYQHEEW-UHFFFAOYSA-N
XLogP1.83
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]acetamide
CID 110047054
2-[[N'-[(4-chlorophenyl)methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111860348
2-[[N'-[(3-fluoro-4-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364822
N,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 110047041
N,N-dimethyl-2-[[N'-(pyridin-2-ylmethyl)-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide
CID 111493950
2-[bis(2-thiophen-2-ylethylamino)methylideneamino]-N,N-dimethylacetamide
CID 111861665
2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111863080
2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111863087
N,N-dimethyl-2-[[N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide
CID 110035243
2-[[N'-[(4-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111184007
2-[[N'-[(3-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111251060
N,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111360378

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide (CID 110047086) is N,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide is Cc1cc(C/N=C(\NCCc2cccs2)NCC(=O)N(C)C)ccc1S(C)(=O)=O.
What is the InChIKey of N,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide?
The InChIKey is WAOBIWMEYQHEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S2/c1-15-12-16(7-8-18(15)29(4,26)27)13-22-20(23-14-19(25)24(2)3)21-10-9-17-6-5-11-28-17/h5-8,11-12H,9-10,13-14H2,1-4H3,(H2,21,22,23).
What are the key properties of N,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide?
N,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide has a molecular weight of 436.60 g/mol, XLogP of 1.83, 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'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide is sourced from PubChem (CID 110047086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).