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

C16H17N3O5S2 — CID 70693065

IUPAC[2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
SMILESCS(=O)(=O)c1ccc(-c2ncc(C(=O)N3CCCCC3)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O5S2/c1-26(23,24)14-6-5-11(9-12(14)19(21)22)15-17-10-13(25-15)16(20)18-7-3-2-4-8-18/h5-6,9-10H,2-4,7-8H2,1H3
InChIKeyBOQKMRSJVMJBHK-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.75
Rot. Bonds4

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

[2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone (PubChem CID 70693065) has the molecular formula C16H17N3O5S2 and a molecular weight of 395.46 g/mol. Its IUPAC name is [2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
PubChem CID70693065
Molecular FormulaC16H17N3O5S2
Molecular Weight395.46 g/mol
Exact Mass395.06
IUPAC Name[2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
SMILESCS(=O)(=O)c1ccc(-c2ncc(C(=O)N3CCCCC3)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O5S2/c1-26(23,24)14-6-5-11(9-12(14)19(21)22)15-17-10-13(25-15)16(20)18-7-3-2-4-8-18/h5-6,9-10H,2-4,7-8H2,1H3
InChIKeyBOQKMRSJVMJBHK-UHFFFAOYSA-N
XLogP2.75
TPSA110.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.75
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

N-(1-adamantyl)-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazole-5-carboxamide
CID 70684617
N-[(3-fluorophenyl)methyl]-N-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 70684618
[2-(4-Methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
CID 70686764
3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone
CID 70688836
N-[(2-fluorophenyl)methyl]-N-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 70690927
N-benzyl-N-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 70695112
(4-Methylpiperidin-1-yl)-[2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone
CID 70695113
[4-Methyl-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 70682526
N-[(3-fluorophenyl)methyl]-N-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazole-5-carboxamide
CID 70684619
2-(4-methylsulfonyl-3-nitrophenyl)-N-phenyl-N-propyl-1,3-thiazole-4-carboxamide
CID 70686763
[2-(4-Methylsulfonyl-3-nitrophenyl)-4-phenyl-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
CID 70690939
[4-Methyl-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
CID 70693080

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone?
The IUPAC name of [2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone (CID 70693065) is [2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone is CS(=O)(=O)c1ccc(-c2ncc(C(=O)N3CCCCC3)s2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone?
The InChIKey is BOQKMRSJVMJBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5S2/c1-26(23,24)14-6-5-11(9-12(14)19(21)22)15-17-10-13(25-15)16(20)18-7-3-2-4-8-18/h5-6,9-10H,2-4,7-8H2,1H3.
What are the key properties of [2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone?
[2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone has a molecular weight of 395.46 g/mol, XLogP of 2.75, 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)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 70693065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).