7-methyl-8-nitro-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one

C21H16F3N5O4S2 — CID 165177214

IUPAC7-methyl-8-nitro-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILESCc1c(C(F)(F)F)cc2c(=O)nc(N3CCC(c4nc(-c5cccs5)no4)CC3)sc2c1[N+](=O)[O-]
InChIInChI=1S/C21H16F3N5O4S2/c1-10-13(21(22,23)24)9-12-16(15(10)29(31)32)35-20(26-18(12)30)28-6-4-11(5-7-28)19-25-17(27-33-19)14-3-2-8-34-14/h2-3,8-9,11H,4-7H2,1H3
InChIKeyXJKAWAKFTUMZSV-UHFFFAOYSA-N
MW523.52 g/mol
LogP5.39
Rot. Bonds4

About 7-methyl-8-nitro-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one

7-methyl-8-nitro-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one (PubChem CID 165177214) has the molecular formula C21H16F3N5O4S2 and a molecular weight of 523.52 g/mol. Its IUPAC name is 7-methyl-8-nitro-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one.

Molecular Properties

Compound Name7-methyl-8-nitro-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one
PubChem CID165177214
Molecular FormulaC21H16F3N5O4S2
Molecular Weight523.52 g/mol
Exact Mass523.06
IUPAC Name7-methyl-8-nitro-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILESCc1c(C(F)(F)F)cc2c(=O)nc(N3CCC(c4nc(-c5cccs5)no4)CC3)sc2c1[N+](=O)[O-]
InChIInChI=1S/C21H16F3N5O4S2/c1-10-13(21(22,23)24)9-12-16(15(10)29(31)32)35-20(26-18(12)30)28-6-4-11(5-7-28)19-25-17(27-33-19)14-3-2-8-34-14/h2-3,8-9,11H,4-7H2,1H3
InChIKeyXJKAWAKFTUMZSV-UHFFFAOYSA-N
XLogP5.39
TPSA115.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.52
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 7-methyl-8-nitro-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
The IUPAC name of 7-methyl-8-nitro-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one (CID 165177214) is 7-methyl-8-nitro-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one.
What is the SMILES notation for 7-methyl-8-nitro-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
The canonical SMILES for 7-methyl-8-nitro-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one is Cc1c(C(F)(F)F)cc2c(=O)nc(N3CCC(c4nc(-c5cccs5)no4)CC3)sc2c1[N+](=O)[O-].
What is the InChIKey of 7-methyl-8-nitro-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
The InChIKey is XJKAWAKFTUMZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O4S2/c1-10-13(21(22,23)24)9-12-16(15(10)29(31)32)35-20(26-18(12)30)28-6-4-11(5-7-28)19-25-17(27-33-19)14-3-2-8-34-14/h2-3,8-9,11H,4-7H2,1H3.
What are the key properties of 7-methyl-8-nitro-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
7-methyl-8-nitro-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one has a molecular weight of 523.52 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-8-nitro-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one is sourced from PubChem (CID 165177214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).