N-[3-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide

C23H33N5OS — CID 110986618

IUPACN-[3-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide
SMILESCCN/C(=N\CCCNC(=O)c1cccs1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H33N5OS/c1-2-24-23(26-14-7-13-25-22(29)21-10-6-17-30-21)27-20-11-15-28(16-12-20)18-19-8-4-3-5-9-19/h3-6,8-10,17,20H,2,7,11-16,18H2,1H3,(H,25,29)(H2,24,26,27)
InChIKeyFXEPNNQOTIXAKI-UHFFFAOYSA-N
MW427.62 g/mol
LogP3.09
Rot. Bonds9

About N-[3-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide

N-[3-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide (PubChem CID 110986618) has the molecular formula C23H33N5OS and a molecular weight of 427.62 g/mol. Its IUPAC name is N-[3-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide
PubChem CID110986618
Molecular FormulaC23H33N5OS
Molecular Weight427.62 g/mol
Exact Mass427.24
IUPAC NameN-[3-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide
SMILESCCN/C(=N\CCCNC(=O)c1cccs1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H33N5OS/c1-2-24-23(26-14-7-13-25-22(29)21-10-6-17-30-21)27-20-11-15-28(16-12-20)18-19-8-4-3-5-9-19/h3-6,8-10,17,20H,2,7,11-16,18H2,1H3,(H,25,29)(H2,24,26,27)
InChIKeyFXEPNNQOTIXAKI-UHFFFAOYSA-N
XLogP3.09
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.62
LogP ≤ 53.09
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

N-[3-[[(cyclopentylamino)-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide
CID 110991485
N-[3-[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]thiophene-2-carboxamide
CID 111387171
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine
CID 110986644
2-[4-(4-benzylpiperazin-1-yl)butyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111019001
N-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide
CID 109438019
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 110985756
N-[2-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 110986633
N-[3-[[N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111411373
N-[3-[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide
CID 111927090
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 110987259
N-[3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propyl]thiophene-2-carboxamide
CID 111172591
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-phenylethoxy)butyl]guanidine
CID 110987168

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide (CID 110986618) is N-[3-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide is CCN/C(=N\CCCNC(=O)c1cccs1)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[3-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide?
The InChIKey is FXEPNNQOTIXAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5OS/c1-2-24-23(26-14-7-13-25-22(29)21-10-6-17-30-21)27-20-11-15-28(16-12-20)18-19-8-4-3-5-9-19/h3-6,8-10,17,20H,2,7,11-16,18H2,1H3,(H,25,29)(H2,24,26,27).
What are the key properties of N-[3-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide?
N-[3-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide has a molecular weight of 427.62 g/mol, XLogP of 3.09, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 110986618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).