[4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexyl] N-(6-methoxyquinolin-4-yl)carbamate

C25H27N5O4S — CID 44536325

IUPAC[4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexyl] N-(6-methoxyquinolin-4-yl)carbamate
SMILESCOc1ccc2nccc(NC(=O)OC3CCC(NCc4ccc5c(n4)NC(=O)CS5)CC3)c2c1
InChIInChI=1S/C25H27N5O4S/c1-33-18-7-8-20-19(12-18)21(10-11-26-20)29-25(32)34-17-5-2-15(3-6-17)27-13-16-4-9-22-24(28-16)30-23(31)14-35-22/h4,7-12,15,17,27H,2-3,5-6,13-14H2,1H3,(H,26,29,32)(H,28,30,31)
InChIKeyRXQMRVZXNNTYDD-UHFFFAOYSA-N
MW493.59 g/mol
LogP4.33
Rot. Bonds6

About [4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexyl] N-(6-methoxyquinolin-4-yl)carbamate

[4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexyl] N-(6-methoxyquinolin-4-yl)carbamate (PubChem CID 44536325) has the molecular formula C25H27N5O4S and a molecular weight of 493.59 g/mol. Its IUPAC name is [4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexyl] N-(6-methoxyquinolin-4-yl)carbamate.

Molecular Properties

Compound Name[4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexyl] N-(6-methoxyquinolin-4-yl)carbamate
PubChem CID44536325
Molecular FormulaC25H27N5O4S
Molecular Weight493.59 g/mol
Exact Mass493.18
IUPAC Name[4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexyl] N-(6-methoxyquinolin-4-yl)carbamate
SMILESCOc1ccc2nccc(NC(=O)OC3CCC(NCc4ccc5c(n4)NC(=O)CS5)CC3)c2c1
InChIInChI=1S/C25H27N5O4S/c1-33-18-7-8-20-19(12-18)21(10-11-26-20)29-25(32)34-17-5-2-15(3-6-17)27-13-16-4-9-22-24(28-16)30-23(31)14-35-22/h4,7-12,15,17,27H,2-3,5-6,13-14H2,1H3,(H,26,29,32)(H,28,30,31)
InChIKeyRXQMRVZXNNTYDD-UHFFFAOYSA-N
XLogP4.33
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexyl] N-(6-methoxyquinolin-4-yl)carbamate?
The IUPAC name of [4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexyl] N-(6-methoxyquinolin-4-yl)carbamate (CID 44536325) is [4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexyl] N-(6-methoxyquinolin-4-yl)carbamate.
What is the SMILES notation for [4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexyl] N-(6-methoxyquinolin-4-yl)carbamate?
The canonical SMILES for [4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexyl] N-(6-methoxyquinolin-4-yl)carbamate is COc1ccc2nccc(NC(=O)OC3CCC(NCc4ccc5c(n4)NC(=O)CS5)CC3)c2c1.
What is the InChIKey of [4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexyl] N-(6-methoxyquinolin-4-yl)carbamate?
The InChIKey is RXQMRVZXNNTYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4S/c1-33-18-7-8-20-19(12-18)21(10-11-26-20)29-25(32)34-17-5-2-15(3-6-17)27-13-16-4-9-22-24(28-16)30-23(31)14-35-22/h4,7-12,15,17,27H,2-3,5-6,13-14H2,1H3,(H,26,29,32)(H,28,30,31).
What are the key properties of [4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexyl] N-(6-methoxyquinolin-4-yl)carbamate?
[4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexyl] N-(6-methoxyquinolin-4-yl)carbamate has a molecular weight of 493.59 g/mol, XLogP of 4.33, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexyl] N-(6-methoxyquinolin-4-yl)carbamate is sourced from PubChem (CID 44536325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).