7-methyl-8-nitro-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one

C20H16F3N5O4S — CID 165177220

IUPAC7-methyl-8-nitro-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILESCc1c(C(F)(F)F)cc2c(=O)nc(N3CCN(C(=O)c4cccnc4)CC3)sc2c1[N+](=O)[O-]
InChIInChI=1S/C20H16F3N5O4S/c1-11-14(20(21,22)23)9-13-16(15(11)28(31)32)33-19(25-17(13)29)27-7-5-26(6-8-27)18(30)12-3-2-4-24-10-12/h2-4,9-10H,5-8H2,1H3
InChIKeyPBYDBIMRSMOLJN-UHFFFAOYSA-N
MW479.44 g/mol
LogP3.25
Rot. Bonds3

About 7-methyl-8-nitro-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one

7-methyl-8-nitro-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one (PubChem CID 165177220) has the molecular formula C20H16F3N5O4S and a molecular weight of 479.44 g/mol. Its IUPAC name is 7-methyl-8-nitro-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one.

Molecular Properties

Compound Name7-methyl-8-nitro-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one
PubChem CID165177220
Molecular FormulaC20H16F3N5O4S
Molecular Weight479.44 g/mol
Exact Mass479.09
IUPAC Name7-methyl-8-nitro-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILESCc1c(C(F)(F)F)cc2c(=O)nc(N3CCN(C(=O)c4cccnc4)CC3)sc2c1[N+](=O)[O-]
InChIInChI=1S/C20H16F3N5O4S/c1-11-14(20(21,22)23)9-13-16(15(11)28(31)32)33-19(25-17(13)29)27-7-5-26(6-8-27)18(30)12-3-2-4-24-10-12/h2-4,9-10H,5-8H2,1H3
InChIKeyPBYDBIMRSMOLJN-UHFFFAOYSA-N
XLogP3.25
TPSA109.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.44
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(pyridine-3-carbonyl)piperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
The IUPAC name of 7-methyl-8-nitro-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one (CID 165177220) is 7-methyl-8-nitro-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one.
What is the SMILES notation for 7-methyl-8-nitro-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
The canonical SMILES for 7-methyl-8-nitro-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one is Cc1c(C(F)(F)F)cc2c(=O)nc(N3CCN(C(=O)c4cccnc4)CC3)sc2c1[N+](=O)[O-].
What is the InChIKey of 7-methyl-8-nitro-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
The InChIKey is PBYDBIMRSMOLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O4S/c1-11-14(20(21,22)23)9-13-16(15(11)28(31)32)33-19(25-17(13)29)27-7-5-26(6-8-27)18(30)12-3-2-4-24-10-12/h2-4,9-10H,5-8H2,1H3.
What are the key properties of 7-methyl-8-nitro-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
7-methyl-8-nitro-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one has a molecular weight of 479.44 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-8-nitro-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one is sourced from PubChem (CID 165177220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).