N-isoquinolin-5-yl-4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexane-1-carboxamide

C24H25N5O2S — CID 10026643

IUPACN-isoquinolin-5-yl-4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexane-1-carboxamide
SMILESO=C1CSc2ccc(CNC3CCC(C(=O)Nc4cccc5cnccc45)CC3)nc2N1
InChIInChI=1S/C24H25N5O2S/c30-22-14-32-21-9-8-18(27-23(21)29-22)13-26-17-6-4-15(5-7-17)24(31)28-20-3-1-2-16-12-25-11-10-19(16)20/h1-3,8-12,15,17,26H,4-7,13-14H2,(H,28,31)(H,27,29,30)
InChIKeyLVKCOTXSMDYPOQ-UHFFFAOYSA-N
MW447.56 g/mol
LogP3.96
Rot. Bonds5

About N-isoquinolin-5-yl-4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexane-1-carboxamide

N-isoquinolin-5-yl-4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexane-1-carboxamide (PubChem CID 10026643) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-isoquinolin-5-yl-4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-isoquinolin-5-yl-4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexane-1-carboxamide
PubChem CID10026643
Molecular FormulaC24H25N5O2S
Molecular Weight447.56 g/mol
Exact Mass447.17
IUPAC NameN-isoquinolin-5-yl-4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexane-1-carboxamide
SMILESO=C1CSc2ccc(CNC3CCC(C(=O)Nc4cccc5cnccc45)CC3)nc2N1
InChIInChI=1S/C24H25N5O2S/c30-22-14-32-21-9-8-18(27-23(21)29-22)13-26-17-6-4-15(5-7-17)24(31)28-20-3-1-2-16-12-25-11-10-19(16)20/h1-3,8-12,15,17,26H,4-7,13-14H2,(H,28,31)(H,27,29,30)
InChIKeyLVKCOTXSMDYPOQ-UHFFFAOYSA-N
XLogP3.96
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-isoquinolin-5-yl-4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexane-1-carboxamide?
The IUPAC name of N-isoquinolin-5-yl-4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexane-1-carboxamide (CID 10026643) is N-isoquinolin-5-yl-4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-isoquinolin-5-yl-4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexane-1-carboxamide?
The canonical SMILES for N-isoquinolin-5-yl-4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexane-1-carboxamide is O=C1CSc2ccc(CNC3CCC(C(=O)Nc4cccc5cnccc45)CC3)nc2N1.
What is the InChIKey of N-isoquinolin-5-yl-4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexane-1-carboxamide?
The InChIKey is LVKCOTXSMDYPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S/c30-22-14-32-21-9-8-18(27-23(21)29-22)13-26-17-6-4-15(5-7-17)24(31)28-20-3-1-2-16-12-25-11-10-19(16)20/h1-3,8-12,15,17,26H,4-7,13-14H2,(H,28,31)(H,27,29,30).
What are the key properties of N-isoquinolin-5-yl-4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexane-1-carboxamide?
N-isoquinolin-5-yl-4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexane-1-carboxamide has a molecular weight of 447.56 g/mol, XLogP of 3.96, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-isoquinolin-5-yl-4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 10026643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).