N-[3-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide

C16H27N5OS — CID 111094419

IUPACN-[3-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide
SMILESCCN1CCCC1C/N=C(\N)NCCCNC(=O)c1cccs1
InChIInChI=1S/C16H27N5OS/c1-2-21-10-3-6-13(21)12-20-16(17)19-9-5-8-18-15(22)14-7-4-11-23-14/h4,7,11,13H,2-3,5-6,8-10,12H2,1H3,(H,18,22)(H3,17,19,20)
InChIKeyYOGWOVJBMHTNNB-UHFFFAOYSA-N
MW337.49 g/mol
LogP1.26
Rot. Bonds8

About N-[3-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide

N-[3-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide (PubChem CID 111094419) has the molecular formula C16H27N5OS and a molecular weight of 337.49 g/mol. Its IUPAC name is N-[3-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide
PubChem CID111094419
Molecular FormulaC16H27N5OS
Molecular Weight337.49 g/mol
Exact Mass337.19
IUPAC NameN-[3-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide
SMILESCCN1CCCC1C/N=C(\N)NCCCNC(=O)c1cccs1
InChIInChI=1S/C16H27N5OS/c1-2-21-10-3-6-13(21)12-20-16(17)19-9-5-8-18-15(22)14-7-4-11-23-14/h4,7,11,13H,2-3,5-6,8-10,12H2,1H3,(H,18,22)(H3,17,19,20)
InChIKeyYOGWOVJBMHTNNB-UHFFFAOYSA-N
XLogP1.26
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 51.26
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-[2-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide
CID 111075697
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111810744
N-[2-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111055632
1-[3-[benzyl(methyl)amino]propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111035045
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(4-hydroxyphenyl)propyl]guanidine;hydroiodide
CID 111816065
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111063441
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(4-methylphenoxy)butyl]guanidine
CID 111060809
1-[2-(4-ethylphenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111802716
ethyl 7-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111072946
1-[2-(benzenesulfonamido)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111043928
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(3-methoxyphenoxy)propyl]guanidine
CID 111816964
1-[3-(4-benzylpiperazin-1-yl)propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111059152

Frequently Asked Questions

What is the IUPAC name of N-[3-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide (CID 111094419) is N-[3-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide is CCN1CCCC1C/N=C(\N)NCCCNC(=O)c1cccs1.
What is the InChIKey of N-[3-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide?
The InChIKey is YOGWOVJBMHTNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5OS/c1-2-21-10-3-6-13(21)12-20-16(17)19-9-5-8-18-15(22)14-7-4-11-23-14/h4,7,11,13H,2-3,5-6,8-10,12H2,1H3,(H,18,22)(H3,17,19,20).
What are the key properties of N-[3-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide?
N-[3-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide has a molecular weight of 337.49 g/mol, XLogP of 1.26, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 111094419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).