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

C24H23F2N5O3S — CID 58743895

IUPAC(1S,3S,4S)-N-(6,8-difluoroquinolin-4-yl)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexane-1-carboxamide
SMILESO=C1CSc2ccc(CN[C@H]3CC[C@H](C(=O)Nc4ccnc5c(F)cc(F)cc45)C[C@@H]3O)nc2N1
InChIInChI=1S/C24H23F2N5O3S/c25-13-8-15-17(5-6-27-22(15)16(26)9-13)30-24(34)12-1-3-18(19(32)7-12)28-10-14-2-4-20-23(29-14)31-21(33)11-35-20/h2,4-6,8-9,12,18-19,28,32H,1,3,7,10-11H2,(H,27,30,34)(H,29,31,33)/t12-,18-,19-/m0/s1
InChIKeyJRCHTIOVCDZDOL-NXXSPTCGSA-N
MW499.54 g/mol
LogP3.21
Rot. Bonds5

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

(1S,3S,4S)-N-(6,8-difluoroquinolin-4-yl)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexane-1-carboxamide (PubChem CID 58743895) has the molecular formula C24H23F2N5O3S and a molecular weight of 499.54 g/mol. Its IUPAC name is (1S,3S,4S)-N-(6,8-difluoroquinolin-4-yl)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3S,4S)-N-(6,8-difluoroquinolin-4-yl)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexane-1-carboxamide
PubChem CID58743895
Molecular FormulaC24H23F2N5O3S
Molecular Weight499.54 g/mol
Exact Mass499.15
IUPAC Name(1S,3S,4S)-N-(6,8-difluoroquinolin-4-yl)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexane-1-carboxamide
SMILESO=C1CSc2ccc(CN[C@H]3CC[C@H](C(=O)Nc4ccnc5c(F)cc(F)cc45)C[C@@H]3O)nc2N1
InChIInChI=1S/C24H23F2N5O3S/c25-13-8-15-17(5-6-27-22(15)16(26)9-13)30-24(34)12-1-3-18(19(32)7-12)28-10-14-2-4-20-23(29-14)31-21(33)11-35-20/h2,4-6,8-9,12,18-19,28,32H,1,3,7,10-11H2,(H,27,30,34)(H,29,31,33)/t12-,18-,19-/m0/s1
InChIKeyJRCHTIOVCDZDOL-NXXSPTCGSA-N
XLogP3.21
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 ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S)-N-(6,8-difluoroquinolin-4-yl)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexane-1-carboxamide?
The IUPAC name of (1S,3S,4S)-N-(6,8-difluoroquinolin-4-yl)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexane-1-carboxamide (CID 58743895) is (1S,3S,4S)-N-(6,8-difluoroquinolin-4-yl)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3S,4S)-N-(6,8-difluoroquinolin-4-yl)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexane-1-carboxamide?
The canonical SMILES for (1S,3S,4S)-N-(6,8-difluoroquinolin-4-yl)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexane-1-carboxamide is O=C1CSc2ccc(CN[C@H]3CC[C@H](C(=O)Nc4ccnc5c(F)cc(F)cc45)C[C@@H]3O)nc2N1.
What is the InChIKey of (1S,3S,4S)-N-(6,8-difluoroquinolin-4-yl)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexane-1-carboxamide?
The InChIKey is JRCHTIOVCDZDOL-NXXSPTCGSA-N. The full InChI is InChI=1S/C24H23F2N5O3S/c25-13-8-15-17(5-6-27-22(15)16(26)9-13)30-24(34)12-1-3-18(19(32)7-12)28-10-14-2-4-20-23(29-14)31-21(33)11-35-20/h2,4-6,8-9,12,18-19,28,32H,1,3,7,10-11H2,(H,27,30,34)(H,29,31,33)/t12-,18-,19-/m0/s1.
What are the key properties of (1S,3S,4S)-N-(6,8-difluoroquinolin-4-yl)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexane-1-carboxamide?
(1S,3S,4S)-N-(6,8-difluoroquinolin-4-yl)-3-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 3.21, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S)-N-(6,8-difluoroquinolin-4-yl)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 58743895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).