1,4-diazepan-1-yl-[5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone;dihydrochloride

C17H22Cl2N4O5S — CID 119417426

IUPAC1,4-diazepan-1-yl-[5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone;dihydrochloride
SMILESCOc1cc(C(=O)N2CCCNCC2)c([N+](=O)[O-])cc1OCc1cscn1.Cl.Cl
InChIInChI=1S/C17H20N4O5S.2ClH/c1-25-15-7-13(17(22)20-5-2-3-18-4-6-20)14(21(23)24)8-16(15)26-9-12-10-27-11-19-12;;/h7-8,10-11,18H,2-6,9H2,1H3;2*1H
InChIKeyQIKXHTPURFMNDV-UHFFFAOYSA-N
MW465.36 g/mol
LogP2.92
Rot. Bonds6

About 1,4-diazepan-1-yl-[5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone;dihydrochloride

1,4-diazepan-1-yl-[5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone;dihydrochloride (PubChem CID 119417426) has the molecular formula C17H22Cl2N4O5S and a molecular weight of 465.36 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone;dihydrochloride.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone;dihydrochloride
PubChem CID119417426
Molecular FormulaC17H22Cl2N4O5S
Molecular Weight465.36 g/mol
Exact Mass464.07
IUPAC Name1,4-diazepan-1-yl-[5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone;dihydrochloride
SMILESCOc1cc(C(=O)N2CCCNCC2)c([N+](=O)[O-])cc1OCc1cscn1.Cl.Cl
InChIInChI=1S/C17H20N4O5S.2ClH/c1-25-15-7-13(17(22)20-5-2-3-18-4-6-20)14(21(23)24)8-16(15)26-9-12-10-27-11-19-12;;/h7-8,10-11,18H,2-6,9H2,1H3;2*1H
InChIKeyQIKXHTPURFMNDV-UHFFFAOYSA-N
XLogP2.92
TPSA106.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.36
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1,4-diazepan-1-yl-[5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone;dihydrochloride with MolForge

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Related Compounds

[5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]-piperidin-1-ylmethanone
CID 51125348
[5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 56551198
5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzoic acid
CID 43311669
1,4-diazepan-1-yl-[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone
CID 119418599
5-methoxy-N-[3-(methylamino)propyl]-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzamide;dihydrochloride
CID 119432907
1,4-diazepan-1-yl-(5-methoxy-2-nitrophenyl)methanone
CID 119414786
N-(2-amino-1-cyclopropylethyl)-5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzamide;dihydrochloride
CID 119616375
1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)piperidin-4-one
CID 163738613
azepan-1-yl-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]methanone
CID 31610743
1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-4-carboxamide
CID 32978677
ethyl 4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazine-1-carboxylate
CID 24658823
1,4-diazepan-1-yl-(2,5-dimethoxy-4-methylphenyl)methanone
CID 95482231

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone;dihydrochloride?
The IUPAC name of 1,4-diazepan-1-yl-[5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone;dihydrochloride (CID 119417426) is 1,4-diazepan-1-yl-[5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone;dihydrochloride.
What is the SMILES notation for 1,4-diazepan-1-yl-[5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone;dihydrochloride?
The canonical SMILES for 1,4-diazepan-1-yl-[5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone;dihydrochloride is COc1cc(C(=O)N2CCCNCC2)c([N+](=O)[O-])cc1OCc1cscn1.Cl.Cl.
What is the InChIKey of 1,4-diazepan-1-yl-[5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone;dihydrochloride?
The InChIKey is QIKXHTPURFMNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5S.2ClH/c1-25-15-7-13(17(22)20-5-2-3-18-4-6-20)14(21(23)24)8-16(15)26-9-12-10-27-11-19-12;;/h7-8,10-11,18H,2-6,9H2,1H3;2*1H.
What are the key properties of 1,4-diazepan-1-yl-[5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone;dihydrochloride?
1,4-diazepan-1-yl-[5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone;dihydrochloride has a molecular weight of 465.36 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone;dihydrochloride is sourced from PubChem (CID 119417426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).