N-[3-[[N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide

C24H35N5OS — CID 111411373

IUPACN-[3-[[N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide
SMILESCCN/C(=N\Cc1ccc(CN2CCCCC2)cc1)NCCCNC(=O)c1cccs1
InChIInChI=1S/C24H35N5OS/c1-2-25-24(27-14-7-13-26-23(30)22-8-6-17-31-22)28-18-20-9-11-21(12-10-20)19-29-15-4-3-5-16-29/h6,8-12,17H,2-5,7,13-16,18-19H2,1H3,(H,26,30)(H2,25,27,28)
InChIKeyVPPPTSRRQKTBJM-UHFFFAOYSA-N
MW441.65 g/mol
LogP3.61
Rot. Bonds10

About N-[3-[[N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide

N-[3-[[N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide (PubChem CID 111411373) has the molecular formula C24H35N5OS and a molecular weight of 441.65 g/mol. Its IUPAC name is N-[3-[[N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide
PubChem CID111411373
Molecular FormulaC24H35N5OS
Molecular Weight441.65 g/mol
Exact Mass441.26
IUPAC NameN-[3-[[N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide
SMILESCCN/C(=N\Cc1ccc(CN2CCCCC2)cc1)NCCCNC(=O)c1cccs1
InChIInChI=1S/C24H35N5OS/c1-2-25-24(27-14-7-13-26-23(30)22-8-6-17-31-22)28-18-20-9-11-21(12-10-20)19-29-15-4-3-5-16-29/h6,8-12,17H,2-5,7,13-16,18-19H2,1H3,(H,26,30)(H2,25,27,28)
InChIKeyVPPPTSRRQKTBJM-UHFFFAOYSA-N
XLogP3.61
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.65
LogP ≤ 53.61
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-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111244196
1-ethyl-3-(3-methylsulfonylpropyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411073
N-[3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111374626
N-[3-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111928752
N-[3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111175301
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411036
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393456
N-[2-[[N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111411375
N-[3-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide
CID 110986618
1-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111351158
1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394502
3-[[N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111411189

Frequently Asked Questions

What is the IUPAC name of N-[3-[[N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[[N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide (CID 111411373) is N-[3-[[N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide is CCN/C(=N\Cc1ccc(CN2CCCCC2)cc1)NCCCNC(=O)c1cccs1.
What is the InChIKey of N-[3-[[N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide?
The InChIKey is VPPPTSRRQKTBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5OS/c1-2-25-24(27-14-7-13-26-23(30)22-8-6-17-31-22)28-18-20-9-11-21(12-10-20)19-29-15-4-3-5-16-29/h6,8-12,17H,2-5,7,13-16,18-19H2,1H3,(H,26,30)(H2,25,27,28).
What are the key properties of N-[3-[[N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide?
N-[3-[[N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide has a molecular weight of 441.65 g/mol, XLogP of 3.61, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 111411373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).