2-[3-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]propyl]-1,3-benzoxazole;hydroiodide

C20H26IN5O — CID 126770961

IUPAC2-[3-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]propyl]-1,3-benzoxazole;hydroiodide
SMILESCc1ccc(N2CCCN(CCCc3nc4ccccc4o3)CC2)nn1.I
InChIInChI=1S/C20H25N5O.HI/c1-16-9-10-19(23-22-16)25-13-5-12-24(14-15-25)11-4-8-20-21-17-6-2-3-7-18(17)26-20;/h2-3,6-7,9-10H,4-5,8,11-15H2,1H3;1H
InChIKeyRMKRNTFBPRMZSK-UHFFFAOYSA-N
MW479.37 g/mol
LogP3.69
Rot. Bonds5

About 2-[3-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]propyl]-1,3-benzoxazole;hydroiodide

2-[3-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]propyl]-1,3-benzoxazole;hydroiodide (PubChem CID 126770961) has the molecular formula C20H26IN5O and a molecular weight of 479.37 g/mol. Its IUPAC name is 2-[3-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]propyl]-1,3-benzoxazole;hydroiodide.

Molecular Properties

Compound Name2-[3-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]propyl]-1,3-benzoxazole;hydroiodide
PubChem CID126770961
Molecular FormulaC20H26IN5O
Molecular Weight479.37 g/mol
Exact Mass479.12
IUPAC Name2-[3-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]propyl]-1,3-benzoxazole;hydroiodide
SMILESCc1ccc(N2CCCN(CCCc3nc4ccccc4o3)CC2)nn1.I
InChIInChI=1S/C20H25N5O.HI/c1-16-9-10-19(23-22-16)25-13-5-12-24(14-15-25)11-4-8-20-21-17-6-2-3-7-18(17)26-20;/h2-3,6-7,9-10H,4-5,8,11-15H2,1H3;1H
InChIKeyRMKRNTFBPRMZSK-UHFFFAOYSA-N
XLogP3.69
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.37
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-piperidin-1-ylpropyl)-1,3-benzoxazole
CID 139877726
2-[3-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1,3-benzoxazole
CID 126788904
2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-1,3-benzoxazole
CID 90644065
2-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzoxazole
CID 22989639
(2R)-1-[4-[3-(1,3-benzoxazol-2-yl)propyl]piperazin-1-yl]propan-2-ol
CID 95309136
2-[3-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]propyl]-1,3-benzoxazole
CID 126779619
5-[[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
CID 71933012
1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-2-phenylpropan-2-ol
CID 126790376
(2R)-1-[(2S)-4-[3-(1,3-benzoxazol-2-yl)propyl]-2-methylpiperazin-1-yl]propan-2-ol
CID 95978173
(2R)-1-[(2R)-4-[3-(1,3-benzoxazol-2-yl)propyl]-2-methylpiperazin-1-yl]propan-2-ol
CID 95978172
3-[(2R)-1-[3-(1,3-benzoxazol-2-yl)propyl]-2-methylpyrrolidin-2-yl]propan-1-ol
CID 97253496
2-pentyl-1,3-benzoxazole
CID 23425

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]propyl]-1,3-benzoxazole;hydroiodide?
The IUPAC name of 2-[3-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]propyl]-1,3-benzoxazole;hydroiodide (CID 126770961) is 2-[3-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]propyl]-1,3-benzoxazole;hydroiodide.
What is the SMILES notation for 2-[3-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]propyl]-1,3-benzoxazole;hydroiodide?
The canonical SMILES for 2-[3-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]propyl]-1,3-benzoxazole;hydroiodide is Cc1ccc(N2CCCN(CCCc3nc4ccccc4o3)CC2)nn1.I.
What is the InChIKey of 2-[3-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]propyl]-1,3-benzoxazole;hydroiodide?
The InChIKey is RMKRNTFBPRMZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O.HI/c1-16-9-10-19(23-22-16)25-13-5-12-24(14-15-25)11-4-8-20-21-17-6-2-3-7-18(17)26-20;/h2-3,6-7,9-10H,4-5,8,11-15H2,1H3;1H.
What are the key properties of 2-[3-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]propyl]-1,3-benzoxazole;hydroiodide?
2-[3-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]propyl]-1,3-benzoxazole;hydroiodide has a molecular weight of 479.37 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]propyl]-1,3-benzoxazole;hydroiodide is sourced from PubChem (CID 126770961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).