N-[2-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide

C21H30N6O2S — CID 111283683

IUPACN-[2-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
SMILESCCN/C(=N\CC(c1cccs1)N1CCOCC1)NCCNC(=O)c1cccnc1
InChIInChI=1S/C21H30N6O2S/c1-2-23-21(25-9-8-24-20(28)17-5-3-7-22-15-17)26-16-18(19-6-4-14-30-19)27-10-12-29-13-11-27/h3-7,14-15,18H,2,8-13,16H2,1H3,(H,24,28)(H2,23,25,26)
InChIKeyXUYXBESDAVPSLW-UHFFFAOYSA-N
MW430.58 g/mol
LogP1.50
Rot. Bonds9

About N-[2-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide

N-[2-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide (PubChem CID 111283683) has the molecular formula C21H30N6O2S and a molecular weight of 430.58 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
PubChem CID111283683
Molecular FormulaC21H30N6O2S
Molecular Weight430.58 g/mol
Exact Mass430.22
IUPAC NameN-[2-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
SMILESCCN/C(=N\CC(c1cccs1)N1CCOCC1)NCCNC(=O)c1cccnc1
InChIInChI=1S/C21H30N6O2S/c1-2-23-21(25-9-8-24-20(28)17-5-3-7-22-15-17)26-16-18(19-6-4-14-30-19)27-10-12-29-13-11-27/h3-7,14-15,18H,2,8-13,16H2,1H3,(H,24,28)(H2,23,25,26)
InChIKeyXUYXBESDAVPSLW-UHFFFAOYSA-N
XLogP1.50
TPSA90.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.58
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[2-(3-methyl-4-pyridinyl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 109402082
N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111011828
methyl 3-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111284666
N-[2-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111673888
N-[2-[[N-ethyl-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111187375
1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283481
1-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(2-sulfamoylethyl)guanidine
CID 111284759
3-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111284392
1-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111284517
1-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111191306
3-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111284436
1-ethyl-3-(2-imidazol-1-ylethyl)-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284542

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide (CID 111283683) is N-[2-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide is CCN/C(=N\CC(c1cccs1)N1CCOCC1)NCCNC(=O)c1cccnc1.
What is the InChIKey of N-[2-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
The InChIKey is XUYXBESDAVPSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2S/c1-2-23-21(25-9-8-24-20(28)17-5-3-7-22-15-17)26-16-18(19-6-4-14-30-19)27-10-12-29-13-11-27/h3-7,14-15,18H,2,8-13,16H2,1H3,(H,24,28)(H2,23,25,26).
What are the key properties of N-[2-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
N-[2-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide has a molecular weight of 430.58 g/mol, XLogP of 1.50, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 111283683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).