2-[(2S)-1-(2,4-dinitrophenyl)piperidin-2-yl]-4-methyl-1,3-thiazole

C15H16N4O4S — CID 97211593

IUPAC2-[(2S)-1-(2,4-dinitrophenyl)piperidin-2-yl]-4-methyl-1,3-thiazole
SMILESCc1csc([C@@H]2CCCCN2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1
InChIInChI=1S/C15H16N4O4S/c1-10-9-24-15(16-10)13-4-2-3-7-17(13)12-6-5-11(18(20)21)8-14(12)19(22)23/h5-6,8-9,13H,2-4,7H2,1H3/t13-/m0/s1
InChIKeyTUAXOWODKBFQPB-ZDUSSCGKSA-N
MW348.38 g/mol
LogP4.00
Rot. Bonds4

About 2-[(2S)-1-(2,4-dinitrophenyl)piperidin-2-yl]-4-methyl-1,3-thiazole

2-[(2S)-1-(2,4-dinitrophenyl)piperidin-2-yl]-4-methyl-1,3-thiazole (PubChem CID 97211593) has the molecular formula C15H16N4O4S and a molecular weight of 348.38 g/mol. Its IUPAC name is 2-[(2S)-1-(2,4-dinitrophenyl)piperidin-2-yl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[(2S)-1-(2,4-dinitrophenyl)piperidin-2-yl]-4-methyl-1,3-thiazole
PubChem CID97211593
Molecular FormulaC15H16N4O4S
Molecular Weight348.38 g/mol
Exact Mass348.09
IUPAC Name2-[(2S)-1-(2,4-dinitrophenyl)piperidin-2-yl]-4-methyl-1,3-thiazole
SMILESCc1csc([C@@H]2CCCCN2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1
InChIInChI=1S/C15H16N4O4S/c1-10-9-24-15(16-10)13-4-2-3-7-17(13)12-6-5-11(18(20)21)8-14(12)19(22)23/h5-6,8-9,13H,2-4,7H2,1H3/t13-/m0/s1
InChIKeyTUAXOWODKBFQPB-ZDUSSCGKSA-N
XLogP4.00
TPSA102.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-(2,4-dinitrophenyl)azepane
CID 2731658
1-(2,4-dinitrophenyl)azocane
CID 9311675
1-[1-(2,4-dinitrophenyl)piperidin-2-yl]-N-methylmethanamine
CID 63253560
3-[1-(2,4-dinitrophenyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 51304124
4-[1-(2,4-dinitrophenyl)piperidin-2-yl]pyrrolidin-2-one
CID 75436444
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,4-dinitrophenyl)pyrrolidine
CID 9338660
methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate
CID 12826384
N-[1-(4-fluoro-2-nitrophenyl)piperidin-4-yl]-4-methyl-1,3-thiazol-2-amine
CID 133481326
1-[[1-(2,4-dinitrophenyl)piperidin-4-yl]methyl]azepane
CID 55828375
3-nitro-4-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]benzonitrile
CID 125136128
4-[(2S)-1-(4-fluoro-2-nitrophenyl)pyrrolidin-2-yl]pyridine
CID 125136131
4-[1-(4-iodo-2-nitrophenyl)pyrrolidin-2-yl]-1-methylpyrazole
CID 133280914

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(2,4-dinitrophenyl)piperidin-2-yl]-4-methyl-1,3-thiazole?
The IUPAC name of 2-[(2S)-1-(2,4-dinitrophenyl)piperidin-2-yl]-4-methyl-1,3-thiazole (CID 97211593) is 2-[(2S)-1-(2,4-dinitrophenyl)piperidin-2-yl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 2-[(2S)-1-(2,4-dinitrophenyl)piperidin-2-yl]-4-methyl-1,3-thiazole?
The canonical SMILES for 2-[(2S)-1-(2,4-dinitrophenyl)piperidin-2-yl]-4-methyl-1,3-thiazole is Cc1csc([C@@H]2CCCCN2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1.
What is the InChIKey of 2-[(2S)-1-(2,4-dinitrophenyl)piperidin-2-yl]-4-methyl-1,3-thiazole?
The InChIKey is TUAXOWODKBFQPB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H16N4O4S/c1-10-9-24-15(16-10)13-4-2-3-7-17(13)12-6-5-11(18(20)21)8-14(12)19(22)23/h5-6,8-9,13H,2-4,7H2,1H3/t13-/m0/s1.
What are the key properties of 2-[(2S)-1-(2,4-dinitrophenyl)piperidin-2-yl]-4-methyl-1,3-thiazole?
2-[(2S)-1-(2,4-dinitrophenyl)piperidin-2-yl]-4-methyl-1,3-thiazole has a molecular weight of 348.38 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(2,4-dinitrophenyl)piperidin-2-yl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 97211593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).