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

C27H22N6O3S2 — CID 58101582

IUPAC6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
SMILESO=C(Nc1ccccc1-c1nc2cccnc2s1)c1cc(N2CCS(=O)(=O)CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C27H22N6O3S2/c34-25(30-20-10-5-4-9-19(20)26-31-21-11-6-12-28-27(21)37-26)22-17-23(33-13-15-38(35,36)16-14-33)32-24(29-22)18-7-2-1-3-8-18/h1-12,17H,13-16H2,(H,30,34)
InChIKeyPBVJOXHKPFDJQE-UHFFFAOYSA-N
MW542.65 g/mol
LogP4.30
Rot. Bonds5

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

6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide (PubChem CID 58101582) has the molecular formula C27H22N6O3S2 and a molecular weight of 542.65 g/mol. Its IUPAC name is 6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
PubChem CID58101582
Molecular FormulaC27H22N6O3S2
Molecular Weight542.65 g/mol
Exact Mass542.12
IUPAC Name6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
SMILESO=C(Nc1ccccc1-c1nc2cccnc2s1)c1cc(N2CCS(=O)(=O)CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C27H22N6O3S2/c34-25(30-20-10-5-4-9-19(20)26-31-21-11-6-12-28-27(21)37-26)22-17-23(33-13-15-38(35,36)16-14-33)32-24(29-22)18-7-2-1-3-8-18/h1-12,17H,13-16H2,(H,30,34)
InChIKeyPBVJOXHKPFDJQE-UHFFFAOYSA-N
XLogP4.30
TPSA118.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.65
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide (CID 58101582) is 6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide is O=C(Nc1ccccc1-c1nc2cccnc2s1)c1cc(N2CCS(=O)(=O)CC2)nc(-c2ccccc2)n1.
What is the InChIKey of 6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide?
The InChIKey is PBVJOXHKPFDJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O3S2/c34-25(30-20-10-5-4-9-19(20)26-31-21-11-6-12-28-27(21)37-26)22-17-23(33-13-15-38(35,36)16-14-33)32-24(29-22)18-7-2-1-3-8-18/h1-12,17H,13-16H2,(H,30,34).
What are the key properties of 6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide?
6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide has a molecular weight of 542.65 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 58101582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).