N,N-dimethyl-2-[[N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide

C22H28N6OS — CID 110035243

IUPACN,N-dimethyl-2-[[N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide
SMILESCN(C)C(=O)CN/C(=N/Cc1cn(C)nc1-c1ccccc1)NCCc1cccs1
InChIInChI=1S/C22H28N6OS/c1-27(2)20(29)15-25-22(23-12-11-19-10-7-13-30-19)24-14-18-16-28(3)26-21(18)17-8-5-4-6-9-17/h4-10,13,16H,11-12,14-15H2,1-3H3,(H2,23,24,25)
InChIKeyUXNBQTAHMNNZAK-UHFFFAOYSA-N
MW424.57 g/mol
LogP2.51
Rot. Bonds8

About N,N-dimethyl-2-[[N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide

N,N-dimethyl-2-[[N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide (PubChem CID 110035243) has the molecular formula C22H28N6OS and a molecular weight of 424.57 g/mol. Its IUPAC name is N,N-dimethyl-2-[[N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide
PubChem CID110035243
Molecular FormulaC22H28N6OS
Molecular Weight424.57 g/mol
Exact Mass424.20
IUPAC NameN,N-dimethyl-2-[[N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide
SMILESCN(C)C(=O)CN/C(=N/Cc1cn(C)nc1-c1ccccc1)NCCc1cccs1
InChIInChI=1S/C22H28N6OS/c1-27(2)20(29)15-25-22(23-12-11-19-10-7-13-30-19)24-14-18-16-28(3)26-21(18)17-8-5-4-6-9-17/h4-10,13,16H,11-12,14-15H2,1-3H3,(H2,23,24,25)
InChIKeyUXNBQTAHMNNZAK-UHFFFAOYSA-N
XLogP2.51
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 52.51
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

2-[[N-butyl-N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110034738
N,N-dimethyl-2-[[N'-(pyridin-2-ylmethyl)-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide
CID 111493950
2-[[N'-[(4-chlorophenyl)methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111860348
2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111863087
2-[[N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110037057
2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111863080
2-[[N'-[(4-methoxyphenyl)methyl]-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110036221
2-[bis(2-thiophen-2-ylethylamino)methylideneamino]-N,N-dimethylacetamide
CID 111861665
2-[[N'-[(2-chlorophenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111175649
N,N-dimethyl-2-[[N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]acetamide
CID 110035725
2-[[N'-[(2-chlorophenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111175648
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'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide (CID 110035243) is N,N-dimethyl-2-[[N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide is CN(C)C(=O)CN/C(=N/Cc1cn(C)nc1-c1ccccc1)NCCc1cccs1.
What is the InChIKey of N,N-dimethyl-2-[[N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide?
The InChIKey is UXNBQTAHMNNZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6OS/c1-27(2)20(29)15-25-22(23-12-11-19-10-7-13-30-19)24-14-18-16-28(3)26-21(18)17-8-5-4-6-9-17/h4-10,13,16H,11-12,14-15H2,1-3H3,(H2,23,24,25).
What are the key properties of N,N-dimethyl-2-[[N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide?
N,N-dimethyl-2-[[N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide has a molecular weight of 424.57 g/mol, XLogP of 2.51, 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'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide is sourced from PubChem (CID 110035243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).