[2-(1-aminoethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone

C17H20N4O3S — CID 119436422

IUPAC[2-(1-aminoethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone
SMILESCC(N)C1CCCCN1C(=O)c1csc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C17H20N4O3S/c1-11(18)15-4-2-3-9-20(15)17(22)14-10-25-16(19-14)12-5-7-13(8-6-12)21(23)24/h5-8,10-11,15H,2-4,9,18H2,1H3
InChIKeyYPALEEQHEQGVPH-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.06
Rot. Bonds4

About [2-(1-aminoethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone

[2-(1-aminoethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone (PubChem CID 119436422) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is [2-(1-aminoethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[2-(1-aminoethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone
PubChem CID119436422
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name[2-(1-aminoethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone
SMILESCC(N)C1CCCCN1C(=O)c1csc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C17H20N4O3S/c1-11(18)15-4-2-3-9-20(15)17(22)14-10-25-16(19-14)12-5-7-13(8-6-12)21(23)24/h5-8,10-11,15H,2-4,9,18H2,1H3
InChIKeyYPALEEQHEQGVPH-UHFFFAOYSA-N
XLogP3.06
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(1-aminoethyl)piperidin-1-yl]-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 119437020
[3-(1-aminoethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone
CID 119595181
[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone
CID 124689404
(2S)-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 119364879
(2R,3R)-2-methyl-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 122115734
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone
CID 63255250
[2-(1-aminoethyl)piperidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 63255057
1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119167916
(3S)-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119174310
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-(4-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 9489559
(3-methylpiperazin-1-yl)-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone
CID 119579002
[3-(methylaminomethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 119397277

Frequently Asked Questions

What is the IUPAC name of [2-(1-aminoethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of [2-(1-aminoethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone (CID 119436422) is [2-(1-aminoethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [2-(1-aminoethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [2-(1-aminoethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone is CC(N)C1CCCCN1C(=O)c1csc(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of [2-(1-aminoethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone?
The InChIKey is YPALEEQHEQGVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-11(18)15-4-2-3-9-20(15)17(22)14-10-25-16(19-14)12-5-7-13(8-6-12)21(23)24/h5-8,10-11,15H,2-4,9,18H2,1H3.
What are the key properties of [2-(1-aminoethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone?
[2-(1-aminoethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone has a molecular weight of 360.44 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-aminoethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 119436422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).