[2-(4-methylsulfonyl-3-nitrophenyl)-4-phenyl-1,3-thiazol-5-yl]-piperidin-1-ylmethanone

C22H21N3O5S2 — CID 70690939

IUPAC[2-(4-methylsulfonyl-3-nitrophenyl)-4-phenyl-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
SMILESCS(=O)(=O)c1ccc(-c2nc(-c3ccccc3)c(C(=O)N3CCCCC3)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H21N3O5S2/c1-32(29,30)18-11-10-16(14-17(18)25(27)28)21-23-19(15-8-4-2-5-9-15)20(31-21)22(26)24-12-6-3-7-13-24/h2,4-5,8-11,14H,3,6-7,12-13H2,1H3
InChIKeyYEVSHPJPZMOPOG-UHFFFAOYSA-N
MW471.56 g/mol
LogP4.41
Rot. Bonds5

About [2-(4-methylsulfonyl-3-nitrophenyl)-4-phenyl-1,3-thiazol-5-yl]-piperidin-1-ylmethanone

[2-(4-methylsulfonyl-3-nitrophenyl)-4-phenyl-1,3-thiazol-5-yl]-piperidin-1-ylmethanone (PubChem CID 70690939) has the molecular formula C22H21N3O5S2 and a molecular weight of 471.56 g/mol. Its IUPAC name is [2-(4-methylsulfonyl-3-nitrophenyl)-4-phenyl-1,3-thiazol-5-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[2-(4-methylsulfonyl-3-nitrophenyl)-4-phenyl-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
PubChem CID70690939
Molecular FormulaC22H21N3O5S2
Molecular Weight471.56 g/mol
Exact Mass471.09
IUPAC Name[2-(4-methylsulfonyl-3-nitrophenyl)-4-phenyl-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
SMILESCS(=O)(=O)c1ccc(-c2nc(-c3ccccc3)c(C(=O)N3CCCCC3)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H21N3O5S2/c1-32(29,30)18-11-10-16(14-17(18)25(27)28)21-23-19(15-8-4-2-5-9-15)20(31-21)22(26)24-12-6-3-7-13-24/h2,4-5,8-11,14H,3,6-7,12-13H2,1H3
InChIKeyYEVSHPJPZMOPOG-UHFFFAOYSA-N
XLogP4.41
TPSA110.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.41
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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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfonyl-3-nitrophenyl)-4-phenyl-1,3-thiazol-5-yl]-piperidin-1-ylmethanone?
The IUPAC name of [2-(4-methylsulfonyl-3-nitrophenyl)-4-phenyl-1,3-thiazol-5-yl]-piperidin-1-ylmethanone (CID 70690939) is [2-(4-methylsulfonyl-3-nitrophenyl)-4-phenyl-1,3-thiazol-5-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [2-(4-methylsulfonyl-3-nitrophenyl)-4-phenyl-1,3-thiazol-5-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [2-(4-methylsulfonyl-3-nitrophenyl)-4-phenyl-1,3-thiazol-5-yl]-piperidin-1-ylmethanone is CS(=O)(=O)c1ccc(-c2nc(-c3ccccc3)c(C(=O)N3CCCCC3)s2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methylsulfonyl-3-nitrophenyl)-4-phenyl-1,3-thiazol-5-yl]-piperidin-1-ylmethanone?
The InChIKey is YEVSHPJPZMOPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S2/c1-32(29,30)18-11-10-16(14-17(18)25(27)28)21-23-19(15-8-4-2-5-9-15)20(31-21)22(26)24-12-6-3-7-13-24/h2,4-5,8-11,14H,3,6-7,12-13H2,1H3.
What are the key properties of [2-(4-methylsulfonyl-3-nitrophenyl)-4-phenyl-1,3-thiazol-5-yl]-piperidin-1-ylmethanone?
[2-(4-methylsulfonyl-3-nitrophenyl)-4-phenyl-1,3-thiazol-5-yl]-piperidin-1-ylmethanone has a molecular weight of 471.56 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylsulfonyl-3-nitrophenyl)-4-phenyl-1,3-thiazol-5-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 70690939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).