N-[2-methyl-6-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide

C20H21N5O4S — CID 56568628

IUPACN-[2-methyl-6-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide
SMILESCc1cccc(-c2nc(C(C)C)no2)c1NC(=O)C1=CC=CN2CCS(=O)(=O)N=C12
InChIInChI=1S/C20H21N5O4S/c1-12(2)17-22-20(29-23-17)14-7-4-6-13(3)16(14)21-19(26)15-8-5-9-25-10-11-30(27,28)24-18(15)25/h4-9,12H,10-11H2,1-3H3,(H,21,26)
InChIKeyBNLUCLLUBJXRAK-UHFFFAOYSA-N
MW427.49 g/mol
LogP2.60
Rot. Bonds4

About N-[2-methyl-6-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide

N-[2-methyl-6-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide (PubChem CID 56568628) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is N-[2-methyl-6-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-6-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide
PubChem CID56568628
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC NameN-[2-methyl-6-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide
SMILESCc1cccc(-c2nc(C(C)C)no2)c1NC(=O)C1=CC=CN2CCS(=O)(=O)N=C12
InChIInChI=1S/C20H21N5O4S/c1-12(2)17-22-20(29-23-17)14-7-4-6-13(3)16(14)21-19(26)15-8-5-9-25-10-11-30(27,28)24-18(15)25/h4-9,12H,10-11H2,1-3H3,(H,21,26)
InChIKeyBNLUCLLUBJXRAK-UHFFFAOYSA-N
XLogP2.60
TPSA117.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-6-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide?
The IUPAC name of N-[2-methyl-6-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide (CID 56568628) is N-[2-methyl-6-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide.
What is the SMILES notation for N-[2-methyl-6-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide?
The canonical SMILES for N-[2-methyl-6-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide is Cc1cccc(-c2nc(C(C)C)no2)c1NC(=O)C1=CC=CN2CCS(=O)(=O)N=C12.
What is the InChIKey of N-[2-methyl-6-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide?
The InChIKey is BNLUCLLUBJXRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S/c1-12(2)17-22-20(29-23-17)14-7-4-6-13(3)16(14)21-19(26)15-8-5-9-25-10-11-30(27,28)24-18(15)25/h4-9,12H,10-11H2,1-3H3,(H,21,26).
What are the key properties of N-[2-methyl-6-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide?
N-[2-methyl-6-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide has a molecular weight of 427.49 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-6-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide is sourced from PubChem (CID 56568628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).