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

C22H26N4O2S2 — CID 111861591

IUPAC1-(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
SMILESCc1nc(CCN/C(=N\CCc2cccs2)Nc2ccc3c(c2)OCCCO3)cs1
InChIInChI=1S/C22H26N4O2S2/c1-16-25-18(15-30-16)7-9-23-22(24-10-8-19-4-2-13-29-19)26-17-5-6-20-21(14-17)28-12-3-11-27-20/h2,4-6,13-15H,3,7-12H2,1H3,(H2,23,24,26)
InChIKeyZKDWRYIPQIBEID-UHFFFAOYSA-N
MW442.61 g/mol
LogP4.52
Rot. Bonds7

About 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

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 (PubChem CID 111861591) has the molecular formula C22H26N4O2S2 and a molecular weight of 442.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID111861591
Molecular FormulaC22H26N4O2S2
Molecular Weight442.61 g/mol
Exact Mass442.15
IUPAC Name1-(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
SMILESCc1nc(CCN/C(=N\CCc2cccs2)Nc2ccc3c(c2)OCCCO3)cs1
InChIInChI=1S/C22H26N4O2S2/c1-16-25-18(15-30-16)7-9-23-22(24-10-8-19-4-2-13-29-19)26-17-5-6-20-21(14-17)28-12-3-11-27-20/h2,4-6,13-15H,3,7-12H2,1H3,(H2,23,24,26)
InChIKeyZKDWRYIPQIBEID-UHFFFAOYSA-N
XLogP4.52
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[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)-2-(2-methylsulfonylethyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111861748
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-prop-2-enyl-2-(2-thiophen-2-ylethyl)guanidine
CID 136924529
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)-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-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350969
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
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-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-propyl-2-(thiophen-2-ylmethyl)guanidine
CID 75535415
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 84584019
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylsulfanylethyl)guanidine
CID 111861558

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(CCN/C(=N\CCc2cccs2)Nc2ccc3c(c2)OCCCO3)cs1.
What is the InChIKey of 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?
The InChIKey is ZKDWRYIPQIBEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S2/c1-16-25-18(15-30-16)7-9-23-22(24-10-8-19-4-2-13-29-19)26-17-5-6-20-21(14-17)28-12-3-11-27-20/h2,4-6,13-15H,3,7-12H2,1H3,(H2,23,24,26).
What are the key properties of 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?
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 has a molecular weight of 442.61 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 111861591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).