4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide

C30H27N5O4S2 — CID 58101450

IUPAC4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide
SMILESO=C(Nc1ccccc1-c1nc2cccnc2s1)c1cc(OCCN2CCS(=O)(=O)CC2)cc(-c2ccccc2)n1
InChIInChI=1S/C30H27N5O4S2/c36-28(33-24-10-5-4-9-23(24)29-34-25-11-6-12-31-30(25)40-29)27-20-22(19-26(32-27)21-7-2-1-3-8-21)39-16-13-35-14-17-41(37,38)18-15-35/h1-12,19-20H,13-18H2,(H,33,36)
InChIKeyLNXBLFGJTILGEX-UHFFFAOYSA-N
MW585.71 g/mol
LogP4.78
Rot. Bonds8

About 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide

4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide (PubChem CID 58101450) has the molecular formula C30H27N5O4S2 and a molecular weight of 585.71 g/mol. Its IUPAC name is 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide
PubChem CID58101450
Molecular FormulaC30H27N5O4S2
Molecular Weight585.71 g/mol
Exact Mass585.15
IUPAC Name4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide
SMILESO=C(Nc1ccccc1-c1nc2cccnc2s1)c1cc(OCCN2CCS(=O)(=O)CC2)cc(-c2ccccc2)n1
InChIInChI=1S/C30H27N5O4S2/c36-28(33-24-10-5-4-9-23(24)29-34-25-11-6-12-31-30(25)40-29)27-20-22(19-26(32-27)21-7-2-1-3-8-21)39-16-13-35-14-17-41(37,38)18-15-35/h1-12,19-20H,13-18H2,(H,33,36)
InChIKeyLNXBLFGJTILGEX-UHFFFAOYSA-N
XLogP4.78
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.71
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide?
The IUPAC name of 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide (CID 58101450) is 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide?
The canonical SMILES for 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide is O=C(Nc1ccccc1-c1nc2cccnc2s1)c1cc(OCCN2CCS(=O)(=O)CC2)cc(-c2ccccc2)n1.
What is the InChIKey of 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide?
The InChIKey is LNXBLFGJTILGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O4S2/c36-28(33-24-10-5-4-9-23(24)29-34-25-11-6-12-31-30(25)40-29)27-20-22(19-26(32-27)21-7-2-1-3-8-21)39-16-13-35-14-17-41(37,38)18-15-35/h1-12,19-20H,13-18H2,(H,33,36).
What are the key properties of 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide?
4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide has a molecular weight of 585.71 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 58101450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).