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

C18H21N3O5S2 — CID 70682526

IUPAC[4-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazol-5-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCc1nc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)sc1C(=O)N1CCC(C)CC1
InChIInChI=1S/C18H21N3O5S2/c1-11-6-8-20(9-7-11)18(22)16-12(2)19-17(27-16)13-4-5-15(28(3,25)26)14(10-13)21(23)24/h4-5,10-11H,6-9H2,1-3H3
InChIKeyAGTYNNFZJCDCDY-UHFFFAOYSA-N
MW423.52 g/mol
LogP3.30
Rot. Bonds4

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

[4-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazol-5-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 70682526) has the molecular formula C18H21N3O5S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is [4-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazol-5-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazol-5-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID70682526
Molecular FormulaC18H21N3O5S2
Molecular Weight423.52 g/mol
Exact Mass423.09
IUPAC Name[4-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazol-5-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCc1nc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)sc1C(=O)N1CCC(C)CC1
InChIInChI=1S/C18H21N3O5S2/c1-11-6-8-20(9-7-11)18(22)16-12(2)19-17(27-16)13-4-5-15(28(3,25)26)14(10-13)21(23)24/h4-5,10-11H,6-9H2,1-3H3
InChIKeyAGTYNNFZJCDCDY-UHFFFAOYSA-N
XLogP3.30
TPSA110.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.30
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]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [4-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazol-5-yl]-(4-methylpiperidin-1-yl)methanone (CID 70682526) is [4-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazol-5-yl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazol-5-yl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [4-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazol-5-yl]-(4-methylpiperidin-1-yl)methanone is Cc1nc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)sc1C(=O)N1CCC(C)CC1.
What is the InChIKey of [4-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazol-5-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is AGTYNNFZJCDCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S2/c1-11-6-8-20(9-7-11)18(22)16-12(2)19-17(27-16)13-4-5-15(28(3,25)26)14(10-13)21(23)24/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of [4-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazol-5-yl]-(4-methylpiperidin-1-yl)methanone?
[4-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazol-5-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 423.52 g/mol, XLogP of 3.30, 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]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 70682526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).