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

C17H19N3O5S2 — CID 70693080

IUPAC[4-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
SMILESCc1nc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)sc1C(=O)N1CCCCC1
InChIInChI=1S/C17H19N3O5S2/c1-11-15(17(21)19-8-4-3-5-9-19)26-16(18-11)12-6-7-14(27(2,24)25)13(10-12)20(22)23/h6-7,10H,3-5,8-9H2,1-2H3
InChIKeyZZBJVVMXMMDHEW-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.06
Rot. Bonds4

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

[4-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone (PubChem CID 70693080) has the molecular formula C17H19N3O5S2 and a molecular weight of 409.49 g/mol. Its IUPAC name is [4-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
PubChem CID70693080
Molecular FormulaC17H19N3O5S2
Molecular Weight409.49 g/mol
Exact Mass409.08
IUPAC Name[4-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
SMILESCc1nc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)sc1C(=O)N1CCCCC1
InChIInChI=1S/C17H19N3O5S2/c1-11-15(17(21)19-8-4-3-5-9-19)26-16(18-11)12-6-7-14(27(2,24)25)13(10-12)20(22)23/h6-7,10H,3-5,8-9H2,1-2H3
InChIKeyZZBJVVMXMMDHEW-UHFFFAOYSA-N
XLogP3.06
TPSA110.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.06
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 [4-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone?
The IUPAC name of [4-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone (CID 70693080) is [4-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone is Cc1nc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)sc1C(=O)N1CCCCC1.
What is the InChIKey of [4-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone?
The InChIKey is ZZBJVVMXMMDHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S2/c1-11-15(17(21)19-8-4-3-5-9-19)26-16(18-11)12-6-7-14(27(2,24)25)13(10-12)20(22)23/h6-7,10H,3-5,8-9H2,1-2H3.
What are the key properties of [4-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone?
[4-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone has a molecular weight of 409.49 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 70693080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).