2-[1,1-dihydroxy-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-4-(pyridin-4-ylmethyl)-1,4-thiazinan-2-yl]-N-hydroxyacetamide

C29H32N4O5S — CID 87901501

IUPAC2-[1,1-dihydroxy-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-4-(pyridin-4-ylmethyl)-1,4-thiazinan-2-yl]-N-hydroxyacetamide
SMILESCc1cc(COc2ccc(C3(CC(=O)NO)CN(Cc4ccncc4)CCS3(O)O)cc2)c2ccccc2n1
InChIInChI=1S/C29H32N4O5S/c1-21-16-23(26-4-2-3-5-27(26)31-21)19-38-25-8-6-24(7-9-25)29(17-28(34)32-35)20-33(14-15-39(29,36)37)18-22-10-12-30-13-11-22/h2-13,16,35-37H,14-15,17-20H2,1H3,(H,32,34)
InChIKeyCEJCDBZGMAHXEC-UHFFFAOYSA-N
MW548.67 g/mol
LogP4.87
Rot. Bonds8

About 2-[1,1-dihydroxy-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-4-(pyridin-4-ylmethyl)-1,4-thiazinan-2-yl]-N-hydroxyacetamide

2-[1,1-dihydroxy-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-4-(pyridin-4-ylmethyl)-1,4-thiazinan-2-yl]-N-hydroxyacetamide (PubChem CID 87901501) has the molecular formula C29H32N4O5S and a molecular weight of 548.67 g/mol. Its IUPAC name is 2-[1,1-dihydroxy-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-4-(pyridin-4-ylmethyl)-1,4-thiazinan-2-yl]-N-hydroxyacetamide.

Molecular Properties

Compound Name2-[1,1-dihydroxy-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-4-(pyridin-4-ylmethyl)-1,4-thiazinan-2-yl]-N-hydroxyacetamide
PubChem CID87901501
Molecular FormulaC29H32N4O5S
Molecular Weight548.67 g/mol
Exact Mass548.21
IUPAC Name2-[1,1-dihydroxy-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-4-(pyridin-4-ylmethyl)-1,4-thiazinan-2-yl]-N-hydroxyacetamide
SMILESCc1cc(COc2ccc(C3(CC(=O)NO)CN(Cc4ccncc4)CCS3(O)O)cc2)c2ccccc2n1
InChIInChI=1S/C29H32N4O5S/c1-21-16-23(26-4-2-3-5-27(26)31-21)19-38-25-8-6-24(7-9-25)29(17-28(34)32-35)20-33(14-15-39(29,36)37)18-22-10-12-30-13-11-22/h2-13,16,35-37H,14-15,17-20H2,1H3,(H,32,34)
InChIKeyCEJCDBZGMAHXEC-UHFFFAOYSA-N
XLogP4.87
TPSA128.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.67
LogP ≤ 54.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 2-[1,1-dihydroxy-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-4-(pyridin-4-ylmethyl)-1,4-thiazinan-2-yl]-N-hydroxyacetamide?
The IUPAC name of 2-[1,1-dihydroxy-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-4-(pyridin-4-ylmethyl)-1,4-thiazinan-2-yl]-N-hydroxyacetamide (CID 87901501) is 2-[1,1-dihydroxy-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-4-(pyridin-4-ylmethyl)-1,4-thiazinan-2-yl]-N-hydroxyacetamide.
What is the SMILES notation for 2-[1,1-dihydroxy-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-4-(pyridin-4-ylmethyl)-1,4-thiazinan-2-yl]-N-hydroxyacetamide?
The canonical SMILES for 2-[1,1-dihydroxy-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-4-(pyridin-4-ylmethyl)-1,4-thiazinan-2-yl]-N-hydroxyacetamide is Cc1cc(COc2ccc(C3(CC(=O)NO)CN(Cc4ccncc4)CCS3(O)O)cc2)c2ccccc2n1.
What is the InChIKey of 2-[1,1-dihydroxy-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-4-(pyridin-4-ylmethyl)-1,4-thiazinan-2-yl]-N-hydroxyacetamide?
The InChIKey is CEJCDBZGMAHXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O5S/c1-21-16-23(26-4-2-3-5-27(26)31-21)19-38-25-8-6-24(7-9-25)29(17-28(34)32-35)20-33(14-15-39(29,36)37)18-22-10-12-30-13-11-22/h2-13,16,35-37H,14-15,17-20H2,1H3,(H,32,34).
What are the key properties of 2-[1,1-dihydroxy-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-4-(pyridin-4-ylmethyl)-1,4-thiazinan-2-yl]-N-hydroxyacetamide?
2-[1,1-dihydroxy-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-4-(pyridin-4-ylmethyl)-1,4-thiazinan-2-yl]-N-hydroxyacetamide has a molecular weight of 548.67 g/mol, XLogP of 4.87, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-dihydroxy-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-4-(pyridin-4-ylmethyl)-1,4-thiazinan-2-yl]-N-hydroxyacetamide is sourced from PubChem (CID 87901501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).