2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-(1,4-diazepan-1-yl)ethanone;dihydrochloride

C19H27Cl3N4O2 — CID 155939009

IUPAC2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-(1,4-diazepan-1-yl)ethanone;dihydrochloride
SMILESCl.Cl.O=C(CC1CCCN(c2nc3ccc(Cl)cc3o2)C1)N1CCCNCC1
InChIInChI=1S/C19H25ClN4O2.2ClH/c20-15-4-5-16-17(12-15)26-19(22-16)24-8-1-3-14(13-24)11-18(25)23-9-2-6-21-7-10-23;;/h4-5,12,14,21H,1-3,6-11,13H2;2*1H
InChIKeyJLRWOHYIGRICSP-UHFFFAOYSA-N
MW449.81 g/mol
LogP3.75
Rot. Bonds3

About 2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-(1,4-diazepan-1-yl)ethanone;dihydrochloride

2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-(1,4-diazepan-1-yl)ethanone;dihydrochloride (PubChem CID 155939009) has the molecular formula C19H27Cl3N4O2 and a molecular weight of 449.81 g/mol. Its IUPAC name is 2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-(1,4-diazepan-1-yl)ethanone;dihydrochloride.

Molecular Properties

Compound Name2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-(1,4-diazepan-1-yl)ethanone;dihydrochloride
PubChem CID155939009
Molecular FormulaC19H27Cl3N4O2
Molecular Weight449.81 g/mol
Exact Mass448.12
IUPAC Name2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-(1,4-diazepan-1-yl)ethanone;dihydrochloride
SMILESCl.Cl.O=C(CC1CCCN(c2nc3ccc(Cl)cc3o2)C1)N1CCCNCC1
InChIInChI=1S/C19H25ClN4O2.2ClH/c20-15-4-5-16-17(12-15)26-19(22-16)24-8-1-3-14(13-24)11-18(25)23-9-2-6-21-7-10-23;;/h4-5,12,14,21H,1-3,6-11,13H2;2*1H
InChIKeyJLRWOHYIGRICSP-UHFFFAOYSA-N
XLogP3.75
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.81
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-(1,4-diazepan-1-yl)ethanone;dihydrochloride 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

2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-piperazin-1-ylethanone
CID 154571204
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]ethanone;dihydrochloride
CID 163333772
2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-(4-hydroxypiperidin-1-yl)ethanone
CID 154565362
4-[2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetyl]-1,4-diazepan-2-one
CID 154563403
2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-(3-hydroxy-2,2-dimethylpropyl)acetamide
CID 154815842
2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-[1-(methoxymethyl)cyclopentyl]acetamide
CID 154565157
2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-[1-(2-methoxyethyl)cyclopropyl]acetamide
CID 154821093
2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-(3-hydroxy-3-methylbutyl)-N-methylacetamide
CID 154567328
2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-[2-(5-methylpyrazol-1-yl)ethyl]acetamide
CID 155499677
2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-methyl-N-[(3-methyloxetan-3-yl)methyl]acetamide
CID 154569018
ethyl 3-[[2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetyl]amino]propanoate
CID 154563768
[4-(6-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 165435446

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-(1,4-diazepan-1-yl)ethanone;dihydrochloride?
The IUPAC name of 2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-(1,4-diazepan-1-yl)ethanone;dihydrochloride (CID 155939009) is 2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-(1,4-diazepan-1-yl)ethanone;dihydrochloride.
What is the SMILES notation for 2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-(1,4-diazepan-1-yl)ethanone;dihydrochloride?
The canonical SMILES for 2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-(1,4-diazepan-1-yl)ethanone;dihydrochloride is Cl.Cl.O=C(CC1CCCN(c2nc3ccc(Cl)cc3o2)C1)N1CCCNCC1.
What is the InChIKey of 2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-(1,4-diazepan-1-yl)ethanone;dihydrochloride?
The InChIKey is JLRWOHYIGRICSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O2.2ClH/c20-15-4-5-16-17(12-15)26-19(22-16)24-8-1-3-14(13-24)11-18(25)23-9-2-6-21-7-10-23;;/h4-5,12,14,21H,1-3,6-11,13H2;2*1H.
What are the key properties of 2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-(1,4-diazepan-1-yl)ethanone;dihydrochloride?
2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-(1,4-diazepan-1-yl)ethanone;dihydrochloride has a molecular weight of 449.81 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-(1,4-diazepan-1-yl)ethanone;dihydrochloride is sourced from PubChem (CID 155939009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).