[3-methyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride

C16H21ClN4O2S — CID 120781008

IUPAC[3-methyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride
SMILESCC1(CN)CCN(Cc2csc(-c3cccc([N+](=O)[O-])c3)n2)C1.Cl
InChIInChI=1S/C16H20N4O2S.ClH/c1-16(10-17)5-6-19(11-16)8-13-9-23-15(18-13)12-3-2-4-14(7-12)20(21)22;/h2-4,7,9H,5-6,8,10-11,17H2,1H3;1H
InChIKeyGAWMWQUKXYAQBU-UHFFFAOYSA-N
MW368.89 g/mol
LogP3.31
Rot. Bonds5

About [3-methyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride

[3-methyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120781008) has the molecular formula C16H21ClN4O2S and a molecular weight of 368.89 g/mol. Its IUPAC name is [3-methyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[3-methyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120781008
Molecular FormulaC16H21ClN4O2S
Molecular Weight368.89 g/mol
Exact Mass368.11
IUPAC Name[3-methyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride
SMILESCC1(CN)CCN(Cc2csc(-c3cccc([N+](=O)[O-])c3)n2)C1.Cl
InChIInChI=1S/C16H20N4O2S.ClH/c1-16(10-17)5-6-19(11-16)8-13-9-23-15(18-13)12-3-2-4-14(7-12)20(21)22;/h2-4,7,9H,5-6,8,10-11,17H2,1H3;1H
InChIKeyGAWMWQUKXYAQBU-UHFFFAOYSA-N
XLogP3.31
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.89
LogP ≤ 53.31
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

3,3-dimethyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]piperidin-4-amine
CID 120782034
[1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120781006
[1-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine;dihydrochloride
CID 120773064
[1-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120780551
1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-5-one
CID 75439268
2-(3-nitrophenyl)-4-propyl-1,3-thiazole
CID 113239665
[3-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]methanamine
CID 120967303
[1-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120771371
[1-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine;dihydrochloride
CID 120771298
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone
CID 120805349
(2R,3R)-2-methyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylic acid
CID 122124843
2-[4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 120771636

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [3-methyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride (CID 120781008) is [3-methyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [3-methyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [3-methyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride is CC1(CN)CCN(Cc2csc(-c3cccc([N+](=O)[O-])c3)n2)C1.Cl.
What is the InChIKey of [3-methyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is GAWMWQUKXYAQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S.ClH/c1-16(10-17)5-6-19(11-16)8-13-9-23-15(18-13)12-3-2-4-14(7-12)20(21)22;/h2-4,7,9H,5-6,8,10-11,17H2,1H3;1H.
What are the key properties of [3-methyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride?
[3-methyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 368.89 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120781008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).