1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine

C20H24N6O2S — CID 111861603

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
SMILESCn1cnnc1C/N=C(\NCCc1cccs1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H24N6O2S/c1-26-14-23-25-19(26)13-22-20(21-8-7-16-4-2-11-29-16)24-15-5-6-17-18(12-15)28-10-3-9-27-17/h2,4-6,11-12,14H,3,7-10,13H2,1H3,(H2,21,22,24)
InChIKeyYHJPCHIPFDCIMQ-UHFFFAOYSA-N
MW412.52 g/mol
LogP2.84
Rot. Bonds6

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111861603) has the molecular formula C20H24N6O2S and a molecular weight of 412.52 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
PubChem CID111861603
Molecular FormulaC20H24N6O2S
Molecular Weight412.52 g/mol
Exact Mass412.17
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
SMILESCn1cnnc1C/N=C(\NCCc1cccs1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H24N6O2S/c1-26-14-23-25-19(26)13-22-20(21-8-7-16-4-2-11-29-16)24-15-5-6-17-18(12-15)28-10-3-9-27-17/h2,4-6,11-12,14H,3,7-10,13H2,1H3,(H2,21,22,24)
InChIKeyYHJPCHIPFDCIMQ-UHFFFAOYSA-N
XLogP2.84
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylsulfonylethyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111861748
1-(3-cyclohexyloxypropyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111870417
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(6-methoxy-3-pyridinyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111861654
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-ethoxypropyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111860908
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-methoxyethoxy)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111861636
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111861794
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine
CID 111861591
N-[2-[[N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111861618
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-prop-2-enyl-2-(2-thiophen-2-ylethyl)guanidine
CID 136924529
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylphenyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111862604
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111871411
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111379835

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine (CID 111861603) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine is Cn1cnnc1C/N=C(\NCCc1cccs1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is YHJPCHIPFDCIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2S/c1-26-14-23-25-19(26)13-22-20(21-8-7-16-4-2-11-29-16)24-15-5-6-17-18(12-15)28-10-3-9-27-17/h2,4-6,11-12,14H,3,7-10,13H2,1H3,(H2,21,22,24).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 412.52 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111861603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).