[5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]-piperidin-1-ylmethanone

C17H19N3O5S — CID 51125348

IUPAC[5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]-piperidin-1-ylmethanone
SMILESCOc1cc(C(=O)N2CCCCC2)c([N+](=O)[O-])cc1OCc1cscn1
InChIInChI=1S/C17H19N3O5S/c1-24-15-7-13(17(21)19-5-3-2-4-6-19)14(20(22)23)8-16(15)25-9-12-10-26-11-18-12/h7-8,10-11H,2-6,9H2,1H3
InChIKeyMHMOBZBQZDYMNY-UHFFFAOYSA-N
MW377.42 g/mol
LogP3.27
Rot. Bonds6

About [5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]-piperidin-1-ylmethanone

[5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]-piperidin-1-ylmethanone (PubChem CID 51125348) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is [5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]-piperidin-1-ylmethanone
PubChem CID51125348
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Name[5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]-piperidin-1-ylmethanone
SMILESCOc1cc(C(=O)N2CCCCC2)c([N+](=O)[O-])cc1OCc1cscn1
InChIInChI=1S/C17H19N3O5S/c1-24-15-7-13(17(21)19-5-3-2-4-6-19)14(20(22)23)8-16(15)25-9-12-10-26-11-18-12/h7-8,10-11H,2-6,9H2,1H3
InChIKeyMHMOBZBQZDYMNY-UHFFFAOYSA-N
XLogP3.27
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 56551198
1,4-diazepan-1-yl-[5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone;dihydrochloride
CID 119417426
5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzoic acid
CID 43311669
5-methoxy-N-[3-(methylamino)propyl]-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzamide;dihydrochloride
CID 119432907
azepan-1-yl-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]methanone
CID 31610743
1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)piperidin-4-one
CID 163738613
N-(2-amino-1-cyclopropylethyl)-5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzamide;dihydrochloride
CID 119616375
(3S)-1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-3-carboxylic acid
CID 119113717
1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-4-carboxamide
CID 32978677
[2-methoxy-5-nitro-4-(piperidine-1-carbonyl)phenyl] benzoate
CID 89044199
ethyl 4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazine-1-carboxylate
CID 24658823
1,4-diazepan-1-yl-[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone
CID 119418599

Frequently Asked Questions

What is the IUPAC name of [5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]-piperidin-1-ylmethanone (CID 51125348) is [5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]-piperidin-1-ylmethanone is COc1cc(C(=O)N2CCCCC2)c([N+](=O)[O-])cc1OCc1cscn1.
What is the InChIKey of [5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]-piperidin-1-ylmethanone?
The InChIKey is MHMOBZBQZDYMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-24-15-7-13(17(21)19-5-3-2-4-6-19)14(20(22)23)8-16(15)25-9-12-10-26-11-18-12/h7-8,10-11H,2-6,9H2,1H3.
What are the key properties of [5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]-piperidin-1-ylmethanone?
[5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]-piperidin-1-ylmethanone has a molecular weight of 377.42 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 51125348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).