1-[3-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide

C21H34FN5OS — CID 111311056

IUPAC1-[3-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
SMILESCCN/C(=N\CCCSc1ccc(F)cc1)NCCCN1CCCC(C(N)=O)C1
InChIInChI=1S/C21H34FN5OS/c1-2-24-21(26-12-5-15-29-19-9-7-18(22)8-10-19)25-11-4-14-27-13-3-6-17(16-27)20(23)28/h7-10,17H,2-6,11-16H2,1H3,(H2,23,28)(H2,24,25,26)
InChIKeyNNJWYWCTXCUHJK-UHFFFAOYSA-N
MW423.60 g/mol
LogP2.45
Rot. Bonds11

About 1-[3-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide

1-[3-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide (PubChem CID 111311056) has the molecular formula C21H34FN5OS and a molecular weight of 423.60 g/mol. Its IUPAC name is 1-[3-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
PubChem CID111311056
Molecular FormulaC21H34FN5OS
Molecular Weight423.60 g/mol
Exact Mass423.25
IUPAC Name1-[3-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
SMILESCCN/C(=N\CCCSc1ccc(F)cc1)NCCCN1CCCC(C(N)=O)C1
InChIInChI=1S/C21H34FN5OS/c1-2-24-21(26-12-5-15-29-19-9-7-18(22)8-10-19)25-11-4-14-27-13-3-6-17(16-27)20(23)28/h7-10,17H,2-6,11-16H2,1H3,(H2,23,28)(H2,24,25,26)
InChIKeyNNJWYWCTXCUHJK-UHFFFAOYSA-N
XLogP2.45
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 52.45
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-[3-[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]propyl]piperidine-3-carboxamide
CID 111395521
1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147063
1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111311251
1-[3-[[(4-cyclopentylbutylamino)-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide
CID 111608860
1-[3-[[ethylamino-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111370658
1-[3-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111677012
1-[3-[[N-ethyl-N'-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111557433
1-[3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111898407
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111311273
1-[3-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111847555
1-[3-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]propyl]piperidine-3-carboxamide
CID 111699719
1-[3-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]propyl]piperidine-3-carboxamide
CID 111235615

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide?
The IUPAC name of 1-[3-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide (CID 111311056) is 1-[3-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[3-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[3-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide is CCN/C(=N\CCCSc1ccc(F)cc1)NCCCN1CCCC(C(N)=O)C1.
What is the InChIKey of 1-[3-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide?
The InChIKey is NNJWYWCTXCUHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34FN5OS/c1-2-24-21(26-12-5-15-29-19-9-7-18(22)8-10-19)25-11-4-14-27-13-3-6-17(16-27)20(23)28/h7-10,17H,2-6,11-16H2,1H3,(H2,23,28)(H2,24,25,26).
What are the key properties of 1-[3-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide?
1-[3-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide has a molecular weight of 423.60 g/mol, XLogP of 2.45, 11 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'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide is sourced from PubChem (CID 111311056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).