1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine

C22H37N5OS — CID 111371443

IUPAC1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCN1CCCCC1C)NCCC(=O)N1CCc2sccc2C1
InChIInChI=1S/C22H37N5OS/c1-3-23-22(24-11-6-14-26-13-5-4-7-18(26)2)25-12-8-21(28)27-15-9-20-19(17-27)10-16-29-20/h10,16,18H,3-9,11-15,17H2,1-2H3,(H2,23,24,25)
InChIKeyDZOUFRANOCUQDR-UHFFFAOYSA-N
MW419.64 g/mol
LogP2.84
Rot. Bonds8

About 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine

1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine (PubChem CID 111371443) has the molecular formula C22H37N5OS and a molecular weight of 419.64 g/mol. Its IUPAC name is 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine
PubChem CID111371443
Molecular FormulaC22H37N5OS
Molecular Weight419.64 g/mol
Exact Mass419.27
IUPAC Name1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCN1CCCCC1C)NCCC(=O)N1CCc2sccc2C1
InChIInChI=1S/C22H37N5OS/c1-3-23-22(24-11-6-14-26-13-5-4-7-18(26)2)25-12-8-21(28)27-15-9-20-19(17-27)10-16-29-20/h10,16,18H,3-9,11-15,17H2,1-2H3,(H2,23,24,25)
InChIKeyDZOUFRANOCUQDR-UHFFFAOYSA-N
XLogP2.84
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.64
LogP ≤ 52.84
H-Bond Donors ≤ 52
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-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-hexylguanidine;hydroiodide
CID 111161430
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111628761
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 110978100
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide
CID 111248766
3-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111370968
1-butan-2-yl-2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethylguanidine
CID 110944506
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111607776
2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005524
2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190884
1-cyclopentyl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine
CID 110991915
N-cyclohexyl-3-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111370438
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111225374

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The IUPAC name of 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine (CID 111371443) is 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The canonical SMILES for 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine is CCN/C(=N\CCCN1CCCCC1C)NCCC(=O)N1CCc2sccc2C1.
What is the InChIKey of 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The InChIKey is DZOUFRANOCUQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5OS/c1-3-23-22(24-11-6-14-26-13-5-4-7-18(26)2)25-12-8-21(28)27-15-9-20-19(17-27)10-16-29-20/h10,16,18H,3-9,11-15,17H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine has a molecular weight of 419.64 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111371443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).