2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]-1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]ethanone

C18H23N5O4S — CID 86964980

IUPAC2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]-1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]ethanone
SMILESCCOC(C)c1nc(CC(=O)N2CCN(c3ccc([N+](=O)[O-])cn3)CC2)cs1
InChIInChI=1S/C18H23N5O4S/c1-3-27-13(2)18-20-14(12-28-18)10-17(24)22-8-6-21(7-9-22)16-5-4-15(11-19-16)23(25)26/h4-5,11-13H,3,6-10H2,1-2H3
InChIKeyIYKZBDNOIAFCKD-UHFFFAOYSA-N
MW405.48 g/mol
LogP2.44
Rot. Bonds7

About 2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]-1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]ethanone

2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]-1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]ethanone (PubChem CID 86964980) has the molecular formula C18H23N5O4S and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]-1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]-1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]ethanone
PubChem CID86964980
Molecular FormulaC18H23N5O4S
Molecular Weight405.48 g/mol
Exact Mass405.15
IUPAC Name2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]-1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]ethanone
SMILESCCOC(C)c1nc(CC(=O)N2CCN(c3ccc([N+](=O)[O-])cn3)CC2)cs1
InChIInChI=1S/C18H23N5O4S/c1-3-27-13(2)18-20-14(12-28-18)10-17(24)22-8-6-21(7-9-22)16-5-4-15(11-19-16)23(25)26/h4-5,11-13H,3,6-10H2,1-2H3
InChIKeyIYKZBDNOIAFCKD-UHFFFAOYSA-N
XLogP2.44
TPSA101.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.44
H-Bond Donors ≤ 50
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'}

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Related Compounds

2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone
CID 55685875
2-amino-1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]propan-1-one
CID 61259070
1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethanone
CID 139548175
1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-2-[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]ethanone
CID 124590393
2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]-1-[3-(methylamino)piperidin-1-yl]ethanone;dihydrochloride
CID 119493097
(4,5-dimethylthiophen-3-yl)-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone
CID 84556493
ethyl 4-[2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]acetyl]piperazine-1-carboxylate
CID 110450870
1-ethyl-4-(5-nitro-2-pyridinyl)piperazine
CID 2848980
2-hydroxyethyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate
CID 79342229
1-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]ethanone
CID 96512780
4-(5-nitro-2-pyridinyl)-1,4-diazepane-1-carboxylic acid
CID 68559517
1-[4-[[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120704760

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]-1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]-1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]ethanone (CID 86964980) is 2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]-1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]-1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]-1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]ethanone is CCOC(C)c1nc(CC(=O)N2CCN(c3ccc([N+](=O)[O-])cn3)CC2)cs1.
What is the InChIKey of 2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]-1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]ethanone?
The InChIKey is IYKZBDNOIAFCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4S/c1-3-27-13(2)18-20-14(12-28-18)10-17(24)22-8-6-21(7-9-22)16-5-4-15(11-19-16)23(25)26/h4-5,11-13H,3,6-10H2,1-2H3.
What are the key properties of 2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]-1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]ethanone?
2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]-1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]ethanone has a molecular weight of 405.48 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]-1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 86964980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).