5-[(2R)-2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]-2-nitrobenzonitrile

C15H14N4O2S — CID 125138190

IUPAC5-[(2R)-2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]-2-nitrobenzonitrile
SMILESCc1nc([C@H]2CCCN2c2ccc([N+](=O)[O-])c(C#N)c2)cs1
InChIInChI=1S/C15H14N4O2S/c1-10-17-13(9-22-10)15-3-2-6-18(15)12-4-5-14(19(20)21)11(7-12)8-16/h4-5,7,9,15H,2-3,6H2,1H3/t15-/m1/s1
InChIKeySFKHVSZBFJDLKK-OAHLLOKOSA-N
MW314.37 g/mol
LogP3.57
Rot. Bonds3

About 5-[(2R)-2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]-2-nitrobenzonitrile

5-[(2R)-2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]-2-nitrobenzonitrile (PubChem CID 125138190) has the molecular formula C15H14N4O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is 5-[(2R)-2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[(2R)-2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]-2-nitrobenzonitrile
PubChem CID125138190
Molecular FormulaC15H14N4O2S
Molecular Weight314.37 g/mol
Exact Mass314.08
IUPAC Name5-[(2R)-2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]-2-nitrobenzonitrile
SMILESCc1nc([C@H]2CCCN2c2ccc([N+](=O)[O-])c(C#N)c2)cs1
InChIInChI=1S/C15H14N4O2S/c1-10-17-13(9-22-10)15-3-2-6-18(15)12-4-5-14(19(20)21)11(7-12)8-16/h4-5,7,9,15H,2-3,6H2,1H3/t15-/m1/s1
InChIKeySFKHVSZBFJDLKK-OAHLLOKOSA-N
XLogP3.57
TPSA83.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.57
H-Bond Donors ≤ 50
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-methyl-4-[(2S)-1-(6-methyl-5-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole
CID 125138200
5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrobenzonitrile
CID 115349382
1-(3-cyano-4-nitrophenyl)-3-methylpiperidine-2-carboxylic acid
CID 107070169
5-(2-ethylazepan-1-yl)-2-nitrobenzonitrile
CID 104689811
2-nitro-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzonitrile
CID 103195603
5-[2-(2-hydroxyethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115500609
5-(4-methyl-1,4-diazepan-1-yl)-2-nitrobenzonitrile
CID 115500909
5-(4-aminopiperidin-1-yl)-2-nitrobenzonitrile
CID 115500461
5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-nitrobenzonitrile
CID 102883397
5-(3-ethoxypiperidin-1-yl)-2-nitrobenzonitrile
CID 115349374
2-nitro-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzonitrile
CID 115501200
5-[4-(methoxymethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115349384

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]-2-nitrobenzonitrile?
The IUPAC name of 5-[(2R)-2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]-2-nitrobenzonitrile (CID 125138190) is 5-[(2R)-2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[(2R)-2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]-2-nitrobenzonitrile?
The canonical SMILES for 5-[(2R)-2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]-2-nitrobenzonitrile is Cc1nc([C@H]2CCCN2c2ccc([N+](=O)[O-])c(C#N)c2)cs1.
What is the InChIKey of 5-[(2R)-2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]-2-nitrobenzonitrile?
The InChIKey is SFKHVSZBFJDLKK-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H14N4O2S/c1-10-17-13(9-22-10)15-3-2-6-18(15)12-4-5-14(19(20)21)11(7-12)8-16/h4-5,7,9,15H,2-3,6H2,1H3/t15-/m1/s1.
What are the key properties of 5-[(2R)-2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]-2-nitrobenzonitrile?
5-[(2R)-2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]-2-nitrobenzonitrile has a molecular weight of 314.37 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]-2-nitrobenzonitrile is sourced from PubChem (CID 125138190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).