3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide

C18H25N5OS — CID 111899211

IUPAC3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
SMILESCCN/C(=N\Cc1ccc(C)s1)NCCC(=O)Nc1ccc(C)cn1
InChIInChI=1S/C18H25N5OS/c1-4-19-18(22-12-15-7-6-14(3)25-15)20-10-9-17(24)23-16-8-5-13(2)11-21-16/h5-8,11H,4,9-10,12H2,1-3H3,(H2,19,20,22)(H,21,23,24)
InChIKeyYORDJSMWJXBUCZ-UHFFFAOYSA-N
MW359.50 g/mol
LogP2.84
Rot. Bonds7

About 3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide

3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide (PubChem CID 111899211) has the molecular formula C18H25N5OS and a molecular weight of 359.50 g/mol. Its IUPAC name is 3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide.

Molecular Properties

Compound Name3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
PubChem CID111899211
Molecular FormulaC18H25N5OS
Molecular Weight359.50 g/mol
Exact Mass359.18
IUPAC Name3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
SMILESCCN/C(=N\Cc1ccc(C)s1)NCCC(=O)Nc1ccc(C)cn1
InChIInChI=1S/C18H25N5OS/c1-4-19-18(22-12-15-7-6-14(3)25-15)20-10-9-17(24)23-16-8-5-13(2)11-21-16/h5-8,11H,4,9-10,12H2,1-3H3,(H2,19,20,22)(H,21,23,24)
InChIKeyYORDJSMWJXBUCZ-UHFFFAOYSA-N
XLogP2.84
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 52.84
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'}

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Related Compounds

N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide
CID 111898929
3-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111595832
3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111180452
3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111175316
3-[bis(ethylamino)methylideneamino]-N-(5-methyl-2-pyridinyl)propanamide
CID 110927806
3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111603949
3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 110974911
3-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111014825
3-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 110972225
3-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111906356
3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111406446
3-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111314182

Frequently Asked Questions

What is the IUPAC name of 3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide?
The IUPAC name of 3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide (CID 111899211) is 3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide.
What is the SMILES notation for 3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide?
The canonical SMILES for 3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide is CCN/C(=N\Cc1ccc(C)s1)NCCC(=O)Nc1ccc(C)cn1.
What is the InChIKey of 3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide?
The InChIKey is YORDJSMWJXBUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5OS/c1-4-19-18(22-12-15-7-6-14(3)25-15)20-10-9-17(24)23-16-8-5-13(2)11-21-16/h5-8,11H,4,9-10,12H2,1-3H3,(H2,19,20,22)(H,21,23,24).
What are the key properties of 3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide?
3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide has a molecular weight of 359.50 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide is sourced from PubChem (CID 111899211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).