2-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide

C16H21N5OS — CID 111957367

IUPAC2-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide
SMILESCCc1ccc(CN/C(=N\C)NCC(=O)Nc2cccnc2)s1
InChIInChI=1S/C16H21N5OS/c1-3-13-6-7-14(23-13)10-19-16(17-2)20-11-15(22)21-12-5-4-8-18-9-12/h4-9H,3,10-11H2,1-2H3,(H,21,22)(H2,17,19,20)
InChIKeyJCDDKYNDUWSSFH-UHFFFAOYSA-N
MW331.45 g/mol
LogP2.01
Rot. Bonds6

About 2-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide

2-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide (PubChem CID 111957367) has the molecular formula C16H21N5OS and a molecular weight of 331.45 g/mol. Its IUPAC name is 2-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide.

Molecular Properties

Compound Name2-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide
PubChem CID111957367
Molecular FormulaC16H21N5OS
Molecular Weight331.45 g/mol
Exact Mass331.15
IUPAC Name2-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide
SMILESCCc1ccc(CN/C(=N\C)NCC(=O)Nc2cccnc2)s1
InChIInChI=1S/C16H21N5OS/c1-3-13-6-7-14(23-13)10-19-16(17-2)20-11-15(22)21-12-5-4-8-18-9-12/h4-9H,3,10-11H2,1-2H3,(H,21,22)(H2,17,19,20)
InChIKeyJCDDKYNDUWSSFH-UHFFFAOYSA-N
XLogP2.01
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.45
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide with MolForge

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

Launch Full Analysis

Related Compounds

2-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-pyridin-3-ylacetamide
CID 110953442
2-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide
CID 111956737
2-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]-N-pyridin-3-ylacetamide
CID 110969344
2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide
CID 111891253
2-[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111579904
N-[3-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111956590
1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111953365
N-cyclohexyl-2-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111956745
2-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111173837
2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide
CID 111659260
3-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 111956787
2-[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111608771

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide?
The IUPAC name of 2-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide (CID 111957367) is 2-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide.
What is the SMILES notation for 2-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide?
The canonical SMILES for 2-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide is CCc1ccc(CN/C(=N\C)NCC(=O)Nc2cccnc2)s1.
What is the InChIKey of 2-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide?
The InChIKey is JCDDKYNDUWSSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-3-13-6-7-14(23-13)10-19-16(17-2)20-11-15(22)21-12-5-4-8-18-9-12/h4-9H,3,10-11H2,1-2H3,(H,21,22)(H2,17,19,20).
What are the key properties of 2-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide?
2-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide has a molecular weight of 331.45 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide is sourced from PubChem (CID 111957367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).