(2-chlorophenyl)-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone

C20H19ClN6O5S — CID 137473078

IUPAC(2-chlorophenyl)-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone
SMILESCc1[nH]nc(Nc2cc(N3CCS(=O)(=O)CC3)ncc2C(=O)c2ccccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C20H19ClN6O5S/c1-12-18(27(29)30)20(25-24-12)23-16-10-17(26-6-8-33(31,32)9-7-26)22-11-14(16)19(28)13-4-2-3-5-15(13)21/h2-5,10-11H,6-9H2,1H3,(H2,22,23,24,25)
InChIKeyCJVFZJDODFYNRH-UHFFFAOYSA-N
MW490.93 g/mol
LogP2.88
Rot. Bonds6

About (2-chlorophenyl)-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone

(2-chlorophenyl)-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone (PubChem CID 137473078) has the molecular formula C20H19ClN6O5S and a molecular weight of 490.93 g/mol. Its IUPAC name is (2-chlorophenyl)-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone
PubChem CID137473078
Molecular FormulaC20H19ClN6O5S
Molecular Weight490.93 g/mol
Exact Mass490.08
IUPAC Name(2-chlorophenyl)-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone
SMILESCc1[nH]nc(Nc2cc(N3CCS(=O)(=O)CC3)ncc2C(=O)c2ccccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C20H19ClN6O5S/c1-12-18(27(29)30)20(25-24-12)23-16-10-17(26-6-8-33(31,32)9-7-26)22-11-14(16)19(28)13-4-2-3-5-15(13)21/h2-5,10-11H,6-9H2,1H3,(H2,22,23,24,25)
InChIKeyCJVFZJDODFYNRH-UHFFFAOYSA-N
XLogP2.88
TPSA151.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.93
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 (2-chlorophenyl)-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone?
The IUPAC name of (2-chlorophenyl)-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone (CID 137473078) is (2-chlorophenyl)-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone?
The canonical SMILES for (2-chlorophenyl)-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone is Cc1[nH]nc(Nc2cc(N3CCS(=O)(=O)CC3)ncc2C(=O)c2ccccc2Cl)c1[N+](=O)[O-].
What is the InChIKey of (2-chlorophenyl)-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone?
The InChIKey is CJVFZJDODFYNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O5S/c1-12-18(27(29)30)20(25-24-12)23-16-10-17(26-6-8-33(31,32)9-7-26)22-11-14(16)19(28)13-4-2-3-5-15(13)21/h2-5,10-11H,6-9H2,1H3,(H2,22,23,24,25).
What are the key properties of (2-chlorophenyl)-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone?
(2-chlorophenyl)-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone has a molecular weight of 490.93 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone is sourced from PubChem (CID 137473078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).