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

C17H20N4O3S — CID 119595181

IUPAC[3-(1-aminoethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone
SMILESCC(N)C1CCCN(C(=O)c2csc(-c3ccc([N+](=O)[O-])cc3)n2)C1
InChIInChI=1S/C17H20N4O3S/c1-11(18)13-3-2-8-20(9-13)17(22)15-10-25-16(19-15)12-4-6-14(7-5-12)21(23)24/h4-7,10-11,13H,2-3,8-9,18H2,1H3
InChIKeyKGEHGJGEYKRDNX-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.92
Rot. Bonds4

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

[3-(1-aminoethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone (PubChem CID 119595181) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is [3-(1-aminoethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[3-(1-aminoethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone
PubChem CID119595181
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name[3-(1-aminoethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone
SMILESCC(N)C1CCCN(C(=O)c2csc(-c3ccc([N+](=O)[O-])cc3)n2)C1
InChIInChI=1S/C17H20N4O3S/c1-11(18)13-3-2-8-20(9-13)17(22)15-10-25-16(19-15)12-4-6-14(7-5-12)21(23)24/h4-7,10-11,13H,2-3,8-9,18H2,1H3
InChIKeyKGEHGJGEYKRDNX-UHFFFAOYSA-N
XLogP2.92
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 ≤ 52.92
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

(3S)-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119174310
1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119167916
[3-(1-aminoethyl)piperidin-1-yl]-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 119592949
[2-(1-aminoethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone
CID 119436422
[3-(methylaminomethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 119397277
(3-methylpiperazin-1-yl)-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone
CID 119579002
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone
CID 110022928
[3-(1-aminoethyl)piperidin-1-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone
CID 119593496
(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
(3-aminopyrrolidin-1-yl)-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methanone
CID 75513720
[3-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-3-yl)methanone;hydrochloride
CID 119595443

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone (CID 119595181) is [3-(1-aminoethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [3-(1-aminoethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [3-(1-aminoethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone is CC(N)C1CCCN(C(=O)c2csc(-c3ccc([N+](=O)[O-])cc3)n2)C1.
What is the InChIKey of [3-(1-aminoethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone?
The InChIKey is KGEHGJGEYKRDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-11(18)13-3-2-8-20(9-13)17(22)15-10-25-16(19-15)12-4-6-14(7-5-12)21(23)24/h4-7,10-11,13H,2-3,8-9,18H2,1H3.
What are the key properties of [3-(1-aminoethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone?
[3-(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 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-aminoethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 119595181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).