4-[(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)methyl]-N-[2,4-dioxo-7-(piperidine-4-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzamide

C28H34N6O6S — CID 68895550

IUPAC4-[(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)methyl]-N-[2,4-dioxo-7-(piperidine-4-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzamide
SMILESO=C1NC(=O)C2(CN(C(=O)C3CCNCC3)CC2NC(=O)c2ccc(CN3CCS(O)(O)c4ccccc43)cc2)N1
InChIInChI=1S/C28H34N6O6S/c35-24(19-7-5-18(6-8-19)15-33-13-14-41(39,40)22-4-2-1-3-21(22)33)30-23-16-34(25(36)20-9-11-29-12-10-20)17-28(23)26(37)31-27(38)32-28/h1-8,20,23,29,39-40H,9-17H2,(H,30,35)(H2,31,32,37,38)
InChIKeyBTNLQCOGVBXUNX-UHFFFAOYSA-N
MW582.68 g/mol
LogP1.33
Rot. Bonds5

About 4-[(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)methyl]-N-[2,4-dioxo-7-(piperidine-4-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzamide

4-[(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)methyl]-N-[2,4-dioxo-7-(piperidine-4-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzamide (PubChem CID 68895550) has the molecular formula C28H34N6O6S and a molecular weight of 582.68 g/mol. Its IUPAC name is 4-[(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)methyl]-N-[2,4-dioxo-7-(piperidine-4-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzamide.

Molecular Properties

Compound Name4-[(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)methyl]-N-[2,4-dioxo-7-(piperidine-4-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzamide
PubChem CID68895550
Molecular FormulaC28H34N6O6S
Molecular Weight582.68 g/mol
Exact Mass582.23
IUPAC Name4-[(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)methyl]-N-[2,4-dioxo-7-(piperidine-4-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzamide
SMILESO=C1NC(=O)C2(CN(C(=O)C3CCNCC3)CC2NC(=O)c2ccc(CN3CCS(O)(O)c4ccccc43)cc2)N1
InChIInChI=1S/C28H34N6O6S/c35-24(19-7-5-18(6-8-19)15-33-13-14-41(39,40)22-4-2-1-3-21(22)33)30-23-16-34(25(36)20-9-11-29-12-10-20)17-28(23)26(37)31-27(38)32-28/h1-8,20,23,29,39-40H,9-17H2,(H,30,35)(H2,31,32,37,38)
InChIKeyBTNLQCOGVBXUNX-UHFFFAOYSA-N
XLogP1.33
TPSA163.34 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.68
LogP ≤ 51.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)methyl]-N-[2,4-dioxo-7-(piperidine-4-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzamide?
The IUPAC name of 4-[(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)methyl]-N-[2,4-dioxo-7-(piperidine-4-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzamide (CID 68895550) is 4-[(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)methyl]-N-[2,4-dioxo-7-(piperidine-4-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzamide.
What is the SMILES notation for 4-[(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)methyl]-N-[2,4-dioxo-7-(piperidine-4-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzamide?
The canonical SMILES for 4-[(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)methyl]-N-[2,4-dioxo-7-(piperidine-4-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzamide is O=C1NC(=O)C2(CN(C(=O)C3CCNCC3)CC2NC(=O)c2ccc(CN3CCS(O)(O)c4ccccc43)cc2)N1.
What is the InChIKey of 4-[(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)methyl]-N-[2,4-dioxo-7-(piperidine-4-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzamide?
The InChIKey is BTNLQCOGVBXUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O6S/c35-24(19-7-5-18(6-8-19)15-33-13-14-41(39,40)22-4-2-1-3-21(22)33)30-23-16-34(25(36)20-9-11-29-12-10-20)17-28(23)26(37)31-27(38)32-28/h1-8,20,23,29,39-40H,9-17H2,(H,30,35)(H2,31,32,37,38).
What are the key properties of 4-[(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)methyl]-N-[2,4-dioxo-7-(piperidine-4-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzamide?
4-[(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)methyl]-N-[2,4-dioxo-7-(piperidine-4-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzamide has a molecular weight of 582.68 g/mol, XLogP of 1.33, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)methyl]-N-[2,4-dioxo-7-(piperidine-4-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzamide is sourced from PubChem (CID 68895550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).