N-(6,8-difluoroquinolin-4-yl)-1-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexane-1-carboxamide

C24H23F2N5O3S — CID 58743901

IUPACN-(6,8-difluoroquinolin-4-yl)-1-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexane-1-carboxamide
SMILESO=C1CSc2ccc(CNC3CCC(O)(C(=O)Nc4ccnc5c(F)cc(F)cc45)CC3)nc2N1
InChIInChI=1S/C24H23F2N5O3S/c25-13-9-16-18(5-8-27-21(16)17(26)10-13)30-23(33)24(34)6-3-14(4-7-24)28-11-15-1-2-19-22(29-15)31-20(32)12-35-19/h1-2,5,8-10,14,28,34H,3-4,6-7,11-12H2,(H,27,30,33)(H,29,31,32)
InChIKeyVXWQOWIIVYSHNI-UHFFFAOYSA-N
MW499.54 g/mol
LogP3.35
Rot. Bonds5

About N-(6,8-difluoroquinolin-4-yl)-1-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexane-1-carboxamide

N-(6,8-difluoroquinolin-4-yl)-1-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexane-1-carboxamide (PubChem CID 58743901) has the molecular formula C24H23F2N5O3S and a molecular weight of 499.54 g/mol. Its IUPAC name is N-(6,8-difluoroquinolin-4-yl)-1-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(6,8-difluoroquinolin-4-yl)-1-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexane-1-carboxamide
PubChem CID58743901
Molecular FormulaC24H23F2N5O3S
Molecular Weight499.54 g/mol
Exact Mass499.15
IUPAC NameN-(6,8-difluoroquinolin-4-yl)-1-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexane-1-carboxamide
SMILESO=C1CSc2ccc(CNC3CCC(O)(C(=O)Nc4ccnc5c(F)cc(F)cc45)CC3)nc2N1
InChIInChI=1S/C24H23F2N5O3S/c25-13-9-16-18(5-8-27-21(16)17(26)10-13)30-23(33)24(34)6-3-14(4-7-24)28-11-15-1-2-19-22(29-15)31-20(32)12-35-19/h1-2,5,8-10,14,28,34H,3-4,6-7,11-12H2,(H,27,30,33)(H,29,31,32)
InChIKeyVXWQOWIIVYSHNI-UHFFFAOYSA-N
XLogP3.35
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(6,8-difluoroquinolin-4-yl)-1-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexane-1-carboxamide?
The IUPAC name of N-(6,8-difluoroquinolin-4-yl)-1-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexane-1-carboxamide (CID 58743901) is N-(6,8-difluoroquinolin-4-yl)-1-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(6,8-difluoroquinolin-4-yl)-1-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexane-1-carboxamide?
The canonical SMILES for N-(6,8-difluoroquinolin-4-yl)-1-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexane-1-carboxamide is O=C1CSc2ccc(CNC3CCC(O)(C(=O)Nc4ccnc5c(F)cc(F)cc45)CC3)nc2N1.
What is the InChIKey of N-(6,8-difluoroquinolin-4-yl)-1-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexane-1-carboxamide?
The InChIKey is VXWQOWIIVYSHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O3S/c25-13-9-16-18(5-8-27-21(16)17(26)10-13)30-23(33)24(34)6-3-14(4-7-24)28-11-15-1-2-19-22(29-15)31-20(32)12-35-19/h1-2,5,8-10,14,28,34H,3-4,6-7,11-12H2,(H,27,30,33)(H,29,31,32).
What are the key properties of N-(6,8-difluoroquinolin-4-yl)-1-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexane-1-carboxamide?
N-(6,8-difluoroquinolin-4-yl)-1-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexane-1-carboxamide has a molecular weight of 499.54 g/mol, XLogP of 3.35, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,8-difluoroquinolin-4-yl)-1-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 58743901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).