1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine

C21H37N5OS — CID 111930866

IUPAC1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
SMILESC/N=C(/NCC(C)N1CCc2sccc2C1)NCC(C(C)C)N1CCOCC1
InChIInChI=1S/C21H37N5OS/c1-16(2)19(25-8-10-27-11-9-25)14-24-21(22-4)23-13-17(3)26-7-5-20-18(15-26)6-12-28-20/h6,12,16-17,19H,5,7-11,13-15H2,1-4H3,(H2,22,23,24)
InChIKeyFEBOBHPYLCFACY-UHFFFAOYSA-N
MW407.63 g/mol
LogP2.02
Rot. Bonds7

About 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine

1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine (PubChem CID 111930866) has the molecular formula C21H37N5OS and a molecular weight of 407.63 g/mol. Its IUPAC name is 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine.

Molecular Properties

Compound Name1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
PubChem CID111930866
Molecular FormulaC21H37N5OS
Molecular Weight407.63 g/mol
Exact Mass407.27
IUPAC Name1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
SMILESC/N=C(/NCC(C)N1CCc2sccc2C1)NCC(C(C)C)N1CCOCC1
InChIInChI=1S/C21H37N5OS/c1-16(2)19(25-8-10-27-11-9-25)14-24-21(22-4)23-13-17(3)26-7-5-20-18(15-26)6-12-28-20/h6,12,16-17,19H,5,7-11,13-15H2,1-4H3,(H2,22,23,24)
InChIKeyFEBOBHPYLCFACY-UHFFFAOYSA-N
XLogP2.02
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.63
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-methyl-3-propan-2-ylguanidine
CID 111126538
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258270
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111343775
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726723
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111283560
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707706
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111523774
1-[2-(azepan-1-yl)-3-methylbutyl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methylguanidine
CID 111937141
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179247
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111849499
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N',4-dimethylpiperidine-1-carboximidamide
CID 111210625
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111931825

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The IUPAC name of 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine (CID 111930866) is 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine.
What is the SMILES notation for 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The canonical SMILES for 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine is C/N=C(/NCC(C)N1CCc2sccc2C1)NCC(C(C)C)N1CCOCC1.
What is the InChIKey of 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The InChIKey is FEBOBHPYLCFACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5OS/c1-16(2)19(25-8-10-27-11-9-25)14-24-21(22-4)23-13-17(3)26-7-5-20-18(15-26)6-12-28-20/h6,12,16-17,19H,5,7-11,13-15H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine has a molecular weight of 407.63 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine is sourced from PubChem (CID 111930866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).