1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]guanidine

C19H22N4O3S — CID 111098093

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]guanidine
SMILESN/C(=N\CC(=O)N1CCc2sccc2C1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H22N4O3S/c20-19(22-14-2-3-15-16(10-14)26-8-1-7-25-15)21-11-18(24)23-6-4-17-13(12-23)5-9-27-17/h2-3,5,9-10H,1,4,6-8,11-12H2,(H3,20,21,22)
InChIKeyDDMWPVIBLOTEJF-UHFFFAOYSA-N
MW386.48 g/mol
LogP2.22
Rot. Bonds3

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]guanidine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]guanidine (PubChem CID 111098093) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]guanidine
PubChem CID111098093
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]guanidine
SMILESN/C(=N\CC(=O)N1CCc2sccc2C1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H22N4O3S/c20-19(22-14-2-3-15-16(10-14)26-8-1-7-25-15)21-11-18(24)23-6-4-17-13(12-23)5-9-27-17/h2-3,5,9-10H,1,4,6-8,11-12H2,(H3,20,21,22)
InChIKeyDDMWPVIBLOTEJF-UHFFFAOYSA-N
XLogP2.22
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.22
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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 111058352
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111098040
1-cyclohexyl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]guanidine
CID 111098035
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(1,3-thiazol-2-yl)ethyl]guanidine
CID 119119915
2,3-dihydro-1,4-benzodioxin-6-yl(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 30454724
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111098133
2-(2,2-difluoroethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 119151910
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-piperidin-1-ylethyl)guanidine
CID 119117746
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2,3-dihydro-1H-inden-5-ylmethyl)guanidine
CID 111071256
3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiophene-2-carboxamide
CID 61092118
2-[(5-bromothiophen-3-yl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 119119354
(3Z)-3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxyiminopropanamide
CID 43156032

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]guanidine (CID 111098093) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]guanidine is N/C(=N\CC(=O)N1CCc2sccc2C1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]guanidine?
The InChIKey is DDMWPVIBLOTEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S/c20-19(22-14-2-3-15-16(10-14)26-8-1-7-25-15)21-11-18(24)23-6-4-17-13(12-23)5-9-27-17/h2-3,5,9-10H,1,4,6-8,11-12H2,(H3,20,21,22).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]guanidine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]guanidine has a molecular weight of 386.48 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]guanidine is sourced from PubChem (CID 111098093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).