[3-(methylaminomethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride

C17H21ClN4O3S — CID 119397277

IUPAC[3-(methylaminomethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride
SMILESCNCC1CCCN(C(=O)c2csc(-c3ccc([N+](=O)[O-])cc3)n2)C1.Cl
InChIInChI=1S/C17H20N4O3S.ClH/c1-18-9-12-3-2-8-20(10-12)17(22)15-11-25-16(19-15)13-4-6-14(7-5-13)21(23)24;/h4-7,11-12,18H,2-3,8-10H2,1H3;1H
InChIKeyDBCNYIIVQZSRBW-UHFFFAOYSA-N
MW396.90 g/mol
LogP3.21
Rot. Bonds5

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

[3-(methylaminomethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride (PubChem CID 119397277) has the molecular formula C17H21ClN4O3S and a molecular weight of 396.90 g/mol. Its IUPAC name is [3-(methylaminomethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[3-(methylaminomethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride
PubChem CID119397277
Molecular FormulaC17H21ClN4O3S
Molecular Weight396.90 g/mol
Exact Mass396.10
IUPAC Name[3-(methylaminomethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride
SMILESCNCC1CCCN(C(=O)c2csc(-c3ccc([N+](=O)[O-])cc3)n2)C1.Cl
InChIInChI=1S/C17H20N4O3S.ClH/c1-18-9-12-3-2-8-20(10-12)17(22)15-11-25-16(19-15)13-4-6-14(7-5-13)21(23)24;/h4-7,11-12,18H,2-3,8-10H2,1H3;1H
InChIKeyDBCNYIIVQZSRBW-UHFFFAOYSA-N
XLogP3.21
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 53.21
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-(4-chlorophenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119398069
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119395928
[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119394984
(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-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone
CID 119595181
(3-methylpiperazin-1-yl)-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone
CID 119579002
[3-(methylaminomethyl)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;dihydrochloride
CID 119397327
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone;hydrochloride
CID 119538348
[4-(methylaminomethyl)piperidin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 119546686
[4-(methylaminomethyl)piperidin-1-yl]-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 119546701
(2S)-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 119364879

Frequently Asked Questions

What is the IUPAC name of [3-(methylaminomethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride?
The IUPAC name of [3-(methylaminomethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride (CID 119397277) is [3-(methylaminomethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride.
What is the SMILES notation for [3-(methylaminomethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride?
The canonical SMILES for [3-(methylaminomethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride is CNCC1CCCN(C(=O)c2csc(-c3ccc([N+](=O)[O-])cc3)n2)C1.Cl.
What is the InChIKey of [3-(methylaminomethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride?
The InChIKey is DBCNYIIVQZSRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S.ClH/c1-18-9-12-3-2-8-20(10-12)17(22)15-11-25-16(19-15)13-4-6-14(7-5-13)21(23)24;/h4-7,11-12,18H,2-3,8-10H2,1H3;1H.
What are the key properties of [3-(methylaminomethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride?
[3-(methylaminomethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride has a molecular weight of 396.90 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylaminomethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride is sourced from PubChem (CID 119397277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).