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

C17H16F3N3O5S2 — CID 70686764

IUPAC[2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
SMILESCS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)c(C(=O)N3CCCCC3)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16F3N3O5S2/c1-30(27,28)12-6-5-10(9-11(12)23(25)26)15-21-14(17(18,19)20)13(29-15)16(24)22-7-3-2-4-8-22/h5-6,9H,2-4,7-8H2,1H3
InChIKeySUEICZCJKXGOAJ-UHFFFAOYSA-N
MW463.46 g/mol
LogP3.77
Rot. Bonds4

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

[2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone (PubChem CID 70686764) has the molecular formula C17H16F3N3O5S2 and a molecular weight of 463.46 g/mol. Its IUPAC name is [2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
PubChem CID70686764
Molecular FormulaC17H16F3N3O5S2
Molecular Weight463.46 g/mol
Exact Mass463.05
IUPAC Name[2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
SMILESCS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)c(C(=O)N3CCCCC3)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16F3N3O5S2/c1-30(27,28)12-6-5-10(9-11(12)23(25)26)15-21-14(17(18,19)20)13(29-15)16(24)22-7-3-2-4-8-22/h5-6,9H,2-4,7-8H2,1H3
InChIKeySUEICZCJKXGOAJ-UHFFFAOYSA-N
XLogP3.77
TPSA110.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 53.77
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-(trifluoromethyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone?
The IUPAC name of [2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone (CID 70686764) is [2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone is CS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)c(C(=O)N3CCCCC3)s2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone?
The InChIKey is SUEICZCJKXGOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O5S2/c1-30(27,28)12-6-5-10(9-11(12)23(25)26)15-21-14(17(18,19)20)13(29-15)16(24)22-7-3-2-4-8-22/h5-6,9H,2-4,7-8H2,1H3.
What are the key properties of [2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone?
[2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone has a molecular weight of 463.46 g/mol, XLogP of 3.77, 4 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-(trifluoromethyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 70686764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).