N-hydroxy-2-[7-[4-(4-methylphenoxy)phenyl]-1,1-dioxo-4-(pyridine-2-carbonyl)-1,4-thiazepan-7-yl]acetamide

C26H27N3O6S — CID 22277060

IUPACN-hydroxy-2-[7-[4-(4-methylphenoxy)phenyl]-1,1-dioxo-4-(pyridine-2-carbonyl)-1,4-thiazepan-7-yl]acetamide
SMILESCc1ccc(Oc2ccc(C3(CC(=O)NO)CCN(C(=O)c4ccccn4)CCS3(=O)=O)cc2)cc1
InChIInChI=1S/C26H27N3O6S/c1-19-5-9-21(10-6-19)35-22-11-7-20(8-12-22)26(18-24(30)28-32)13-15-29(16-17-36(26,33)34)25(31)23-4-2-3-14-27-23/h2-12,14,32H,13,15-18H2,1H3,(H,28,30)
InChIKeySQCHRYGITVWAKR-UHFFFAOYSA-N
MW509.58 g/mol
LogP3.23
Rot. Bonds6

About N-hydroxy-2-[7-[4-(4-methylphenoxy)phenyl]-1,1-dioxo-4-(pyridine-2-carbonyl)-1,4-thiazepan-7-yl]acetamide

N-hydroxy-2-[7-[4-(4-methylphenoxy)phenyl]-1,1-dioxo-4-(pyridine-2-carbonyl)-1,4-thiazepan-7-yl]acetamide (PubChem CID 22277060) has the molecular formula C26H27N3O6S and a molecular weight of 509.58 g/mol. Its IUPAC name is N-hydroxy-2-[7-[4-(4-methylphenoxy)phenyl]-1,1-dioxo-4-(pyridine-2-carbonyl)-1,4-thiazepan-7-yl]acetamide.

Molecular Properties

Compound NameN-hydroxy-2-[7-[4-(4-methylphenoxy)phenyl]-1,1-dioxo-4-(pyridine-2-carbonyl)-1,4-thiazepan-7-yl]acetamide
PubChem CID22277060
Molecular FormulaC26H27N3O6S
Molecular Weight509.58 g/mol
Exact Mass509.16
IUPAC NameN-hydroxy-2-[7-[4-(4-methylphenoxy)phenyl]-1,1-dioxo-4-(pyridine-2-carbonyl)-1,4-thiazepan-7-yl]acetamide
SMILESCc1ccc(Oc2ccc(C3(CC(=O)NO)CCN(C(=O)c4ccccn4)CCS3(=O)=O)cc2)cc1
InChIInChI=1S/C26H27N3O6S/c1-19-5-9-21(10-6-19)35-22-11-7-20(8-12-22)26(18-24(30)28-32)13-15-29(16-17-36(26,33)34)25(31)23-4-2-3-14-27-23/h2-12,14,32H,13,15-18H2,1H3,(H,28,30)
InChIKeySQCHRYGITVWAKR-UHFFFAOYSA-N
XLogP3.23
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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 N-hydroxy-2-[7-[4-(4-methylphenoxy)phenyl]-1,1-dioxo-4-(pyridine-2-carbonyl)-1,4-thiazepan-7-yl]acetamide?
The IUPAC name of N-hydroxy-2-[7-[4-(4-methylphenoxy)phenyl]-1,1-dioxo-4-(pyridine-2-carbonyl)-1,4-thiazepan-7-yl]acetamide (CID 22277060) is N-hydroxy-2-[7-[4-(4-methylphenoxy)phenyl]-1,1-dioxo-4-(pyridine-2-carbonyl)-1,4-thiazepan-7-yl]acetamide.
What is the SMILES notation for N-hydroxy-2-[7-[4-(4-methylphenoxy)phenyl]-1,1-dioxo-4-(pyridine-2-carbonyl)-1,4-thiazepan-7-yl]acetamide?
The canonical SMILES for N-hydroxy-2-[7-[4-(4-methylphenoxy)phenyl]-1,1-dioxo-4-(pyridine-2-carbonyl)-1,4-thiazepan-7-yl]acetamide is Cc1ccc(Oc2ccc(C3(CC(=O)NO)CCN(C(=O)c4ccccn4)CCS3(=O)=O)cc2)cc1.
What is the InChIKey of N-hydroxy-2-[7-[4-(4-methylphenoxy)phenyl]-1,1-dioxo-4-(pyridine-2-carbonyl)-1,4-thiazepan-7-yl]acetamide?
The InChIKey is SQCHRYGITVWAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O6S/c1-19-5-9-21(10-6-19)35-22-11-7-20(8-12-22)26(18-24(30)28-32)13-15-29(16-17-36(26,33)34)25(31)23-4-2-3-14-27-23/h2-12,14,32H,13,15-18H2,1H3,(H,28,30).
What are the key properties of N-hydroxy-2-[7-[4-(4-methylphenoxy)phenyl]-1,1-dioxo-4-(pyridine-2-carbonyl)-1,4-thiazepan-7-yl]acetamide?
N-hydroxy-2-[7-[4-(4-methylphenoxy)phenyl]-1,1-dioxo-4-(pyridine-2-carbonyl)-1,4-thiazepan-7-yl]acetamide has a molecular weight of 509.58 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[7-[4-(4-methylphenoxy)phenyl]-1,1-dioxo-4-(pyridine-2-carbonyl)-1,4-thiazepan-7-yl]acetamide is sourced from PubChem (CID 22277060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).