1-[(2,2-difluorocyclopropyl)methyl]-5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide

C20H22F2N4O4S2 — CID 53380339

IUPAC1-[(2,2-difluorocyclopropyl)methyl]-5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide
SMILESCN1c2nc(-c3cccc(N4CCS(=O)(=O)CC4)c3)ccc2N(CC2CC2(F)F)S1(=O)=O
InChIInChI=1S/C20H22F2N4O4S2/c1-24-19-18(26(32(24,29)30)13-15-12-20(15,21)22)6-5-17(23-19)14-3-2-4-16(11-14)25-7-9-31(27,28)10-8-25/h2-6,11,15H,7-10,12-13H2,1H3
InChIKeyWXTMQDGFLKWAGK-UHFFFAOYSA-N
MW484.55 g/mol
LogP2.14
Rot. Bonds4

About 1-[(2,2-difluorocyclopropyl)methyl]-5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide

1-[(2,2-difluorocyclopropyl)methyl]-5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide (PubChem CID 53380339) has the molecular formula C20H22F2N4O4S2 and a molecular weight of 484.55 g/mol. Its IUPAC name is 1-[(2,2-difluorocyclopropyl)methyl]-5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide.

Molecular Properties

Compound Name1-[(2,2-difluorocyclopropyl)methyl]-5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide
PubChem CID53380339
Molecular FormulaC20H22F2N4O4S2
Molecular Weight484.55 g/mol
Exact Mass484.11
IUPAC Name1-[(2,2-difluorocyclopropyl)methyl]-5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide
SMILESCN1c2nc(-c3cccc(N4CCS(=O)(=O)CC4)c3)ccc2N(CC2CC2(F)F)S1(=O)=O
InChIInChI=1S/C20H22F2N4O4S2/c1-24-19-18(26(32(24,29)30)13-15-12-20(15,21)22)6-5-17(23-19)14-3-2-4-16(11-14)25-7-9-31(27,28)10-8-25/h2-6,11,15H,7-10,12-13H2,1H3
InChIKeyWXTMQDGFLKWAGK-UHFFFAOYSA-N
XLogP2.14
TPSA90.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(2,2-difluorocyclopropyl)methyl]-5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-difluorocyclopropyl)methyl]-5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide?
The IUPAC name of 1-[(2,2-difluorocyclopropyl)methyl]-5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide (CID 53380339) is 1-[(2,2-difluorocyclopropyl)methyl]-5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide.
What is the SMILES notation for 1-[(2,2-difluorocyclopropyl)methyl]-5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide?
The canonical SMILES for 1-[(2,2-difluorocyclopropyl)methyl]-5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide is CN1c2nc(-c3cccc(N4CCS(=O)(=O)CC4)c3)ccc2N(CC2CC2(F)F)S1(=O)=O.
What is the InChIKey of 1-[(2,2-difluorocyclopropyl)methyl]-5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide?
The InChIKey is WXTMQDGFLKWAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O4S2/c1-24-19-18(26(32(24,29)30)13-15-12-20(15,21)22)6-5-17(23-19)14-3-2-4-16(11-14)25-7-9-31(27,28)10-8-25/h2-6,11,15H,7-10,12-13H2,1H3.
What are the key properties of 1-[(2,2-difluorocyclopropyl)methyl]-5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide?
1-[(2,2-difluorocyclopropyl)methyl]-5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide has a molecular weight of 484.55 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-difluorocyclopropyl)methyl]-5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide is sourced from PubChem (CID 53380339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).