2-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]-1,3-thiazole

C15H17N3O4S2 — CID 133393877

IUPAC2-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]-1,3-thiazole
SMILESCS(=O)(=O)c1cccc(N2CCCC(c3nccs3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O4S2/c1-24(21,22)13-6-2-5-12(14(13)18(19)20)17-8-3-4-11(10-17)15-16-7-9-23-15/h2,5-7,9,11H,3-4,8,10H2,1H3
InChIKeyLONASWNQNFRKCK-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.84
Rot. Bonds4

About 2-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]-1,3-thiazole

2-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]-1,3-thiazole (PubChem CID 133393877) has the molecular formula C15H17N3O4S2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]-1,3-thiazole
PubChem CID133393877
Molecular FormulaC15H17N3O4S2
Molecular Weight367.45 g/mol
Exact Mass367.07
IUPAC Name2-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]-1,3-thiazole
SMILESCS(=O)(=O)c1cccc(N2CCCC(c3nccs3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O4S2/c1-24(21,22)13-6-2-5-12(14(13)18(19)20)17-8-3-4-11(10-17)15-16-7-9-23-15/h2,5-7,9,11H,3-4,8,10H2,1H3
InChIKeyLONASWNQNFRKCK-UHFFFAOYSA-N
XLogP2.84
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.84
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

3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
CID 133415864
1-[2-fluoro-6-[(3S)-3-(1,3-thiazol-2-yl)piperidin-1-yl]phenyl]ethanone
CID 97340593
3-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-ol
CID 114680963
3-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]propanamide
CID 133432579
3-(2-methylpropyl)-1-(3-methylsulfonyl-2-nitrophenyl)pyrrolidine
CID 133414248
1-(3-methylsulfonyl-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133414224
1-(3-methylsulfonyl-2-nitrophenyl)-4-pyridin-2-ylpiperazine
CID 133393005
3-imidazol-1-yl-4-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
CID 133414420
2-[(3S)-1-(1-methylsulfonylpiperidin-4-yl)piperidin-3-yl]-1,3-thiazole
CID 124989530
1-(3-methylsulfonyl-2-nitrophenyl)-2-thiophen-3-ylpyrrolidine
CID 133393491
N-[(3S)-1-(3-methyl-2-nitrophenyl)piperidin-3-yl]methanesulfonamide
CID 100640943
6-(3-methylsulfonyl-2-nitrophenyl)-6-azaspiro[3.4]octane
CID 99780504

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]-1,3-thiazole?
The IUPAC name of 2-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]-1,3-thiazole (CID 133393877) is 2-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]-1,3-thiazole.
What is the SMILES notation for 2-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]-1,3-thiazole?
The canonical SMILES for 2-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]-1,3-thiazole is CS(=O)(=O)c1cccc(N2CCCC(c3nccs3)C2)c1[N+](=O)[O-].
What is the InChIKey of 2-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]-1,3-thiazole?
The InChIKey is LONASWNQNFRKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S2/c1-24(21,22)13-6-2-5-12(14(13)18(19)20)17-8-3-4-11(10-17)15-16-7-9-23-15/h2,5-7,9,11H,3-4,8,10H2,1H3.
What are the key properties of 2-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]-1,3-thiazole?
2-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]-1,3-thiazole has a molecular weight of 367.45 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]-1,3-thiazole is sourced from PubChem (CID 133393877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).