1-[3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide

C18H31N5OS — CID 111898407

IUPAC1-[3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
SMILESCCN/C(=N\Cc1ccc(C)s1)NCCCN1CCCC(C(N)=O)C1
InChIInChI=1S/C18H31N5OS/c1-3-20-18(22-12-16-8-7-14(2)25-16)21-9-5-11-23-10-4-6-15(13-23)17(19)24/h7-8,15H,3-6,9-13H2,1-2H3,(H2,19,24)(H2,20,21,22)
InChIKeyLUQIDXUAIULPOW-UHFFFAOYSA-N
MW365.55 g/mol
LogP1.70
Rot. Bonds8

About 1-[3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide

1-[3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide (PubChem CID 111898407) has the molecular formula C18H31N5OS and a molecular weight of 365.55 g/mol. Its IUPAC name is 1-[3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
PubChem CID111898407
Molecular FormulaC18H31N5OS
Molecular Weight365.55 g/mol
Exact Mass365.22
IUPAC Name1-[3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
SMILESCCN/C(=N\Cc1ccc(C)s1)NCCCN1CCCC(C(N)=O)C1
InChIInChI=1S/C18H31N5OS/c1-3-20-18(22-12-16-8-7-14(2)25-16)21-9-5-11-23-10-4-6-15(13-23)17(19)24/h7-8,15H,3-6,9-13H2,1-2H3,(H2,19,24)(H2,20,21,22)
InChIKeyLUQIDXUAIULPOW-UHFFFAOYSA-N
XLogP1.70
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.55
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898672
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110973019
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine
CID 111899237
1-[3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111871637
1-[3-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111847555
1-[3-[[(4-cyclopentylbutylamino)-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide
CID 111608860
1-[3-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111677012
1-[3-[[ethylamino-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111370658
1-[3-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111311056
1-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111304172
1-[3-[[N-ethyl-N'-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111557433
1-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899427

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide?
The IUPAC name of 1-[3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide (CID 111898407) is 1-[3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide is CCN/C(=N\Cc1ccc(C)s1)NCCCN1CCCC(C(N)=O)C1.
What is the InChIKey of 1-[3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide?
The InChIKey is LUQIDXUAIULPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5OS/c1-3-20-18(22-12-16-8-7-14(2)25-16)21-9-5-11-23-10-4-6-15(13-23)17(19)24/h7-8,15H,3-6,9-13H2,1-2H3,(H2,19,24)(H2,20,21,22).
What are the key properties of 1-[3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide?
1-[3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide has a molecular weight of 365.55 g/mol, XLogP of 1.70, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide is sourced from PubChem (CID 111898407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).