6-methyl-1-[1-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one

C20H22N4O4S2 — CID 68527302

IUPAC6-methyl-1-[1-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)C2=CC=CN3SNC=C23)CC1
InChIInChI=1S/C20H22N4O4S2/c1-14-4-5-17-15(11-14)13-28-20(25)24(17)16-6-9-22(10-7-16)30(26,27)19-3-2-8-23-18(19)12-21-29-23/h2-5,8,11-12,16,21H,6-7,9-10,13H2,1H3
InChIKeyBOTDJAIZSKITBB-UHFFFAOYSA-N
MW446.55 g/mol
LogP2.97
Rot. Bonds3

About 6-methyl-1-[1-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one

6-methyl-1-[1-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 68527302) has the molecular formula C20H22N4O4S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is 6-methyl-1-[1-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6-methyl-1-[1-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID68527302
Molecular FormulaC20H22N4O4S2
Molecular Weight446.55 g/mol
Exact Mass446.11
IUPAC Name6-methyl-1-[1-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)C2=CC=CN3SNC=C23)CC1
InChIInChI=1S/C20H22N4O4S2/c1-14-4-5-17-15(11-14)13-28-20(25)24(17)16-6-9-22(10-7-16)30(26,27)19-3-2-8-23-18(19)12-21-29-23/h2-5,8,11-12,16,21H,6-7,9-10,13H2,1H3
InChIKeyBOTDJAIZSKITBB-UHFFFAOYSA-N
XLogP2.97
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-methyl-1-[1-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[1-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 6-methyl-1-[1-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 68527302) is 6-methyl-1-[1-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 6-methyl-1-[1-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 6-methyl-1-[1-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one is Cc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)C2=CC=CN3SNC=C23)CC1.
What is the InChIKey of 6-methyl-1-[1-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is BOTDJAIZSKITBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S2/c1-14-4-5-17-15(11-14)13-28-20(25)24(17)16-6-9-22(10-7-16)30(26,27)19-3-2-8-23-18(19)12-21-29-23/h2-5,8,11-12,16,21H,6-7,9-10,13H2,1H3.
What are the key properties of 6-methyl-1-[1-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
6-methyl-1-[1-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 446.55 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-[1-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 68527302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).