5-methoxy-2-methyl-1,1-dioxo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-1,2-benzothiazole-6-carboxamide

C20H22N6O4S — CID 146223550

IUPAC5-methoxy-2-methyl-1,1-dioxo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-1,2-benzothiazole-6-carboxamide
SMILESCOc1cc2c(cc1C(=O)Nc1cccc(-c3nncn3C(C)C)n1)S(=O)(=O)N(C)C2
InChIInChI=1S/C20H22N6O4S/c1-12(2)26-11-21-24-19(26)15-6-5-7-18(22-15)23-20(27)14-9-17-13(8-16(14)30-4)10-25(3)31(17,28)29/h5-9,11-12H,10H2,1-4H3,(H,22,23,27)
InChIKeyRRZTUZZKRQBPKZ-UHFFFAOYSA-N
MW442.50 g/mol
LogP2.32
Rot. Bonds5

About 5-methoxy-2-methyl-1,1-dioxo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-1,2-benzothiazole-6-carboxamide

5-methoxy-2-methyl-1,1-dioxo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-1,2-benzothiazole-6-carboxamide (PubChem CID 146223550) has the molecular formula C20H22N6O4S and a molecular weight of 442.50 g/mol. Its IUPAC name is 5-methoxy-2-methyl-1,1-dioxo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-1,2-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name5-methoxy-2-methyl-1,1-dioxo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-1,2-benzothiazole-6-carboxamide
PubChem CID146223550
Molecular FormulaC20H22N6O4S
Molecular Weight442.50 g/mol
Exact Mass442.14
IUPAC Name5-methoxy-2-methyl-1,1-dioxo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-1,2-benzothiazole-6-carboxamide
SMILESCOc1cc2c(cc1C(=O)Nc1cccc(-c3nncn3C(C)C)n1)S(=O)(=O)N(C)C2
InChIInChI=1S/C20H22N6O4S/c1-12(2)26-11-21-24-19(26)15-6-5-7-18(22-15)23-20(27)14-9-17-13(8-16(14)30-4)10-25(3)31(17,28)29/h5-9,11-12H,10H2,1-4H3,(H,22,23,27)
InChIKeyRRZTUZZKRQBPKZ-UHFFFAOYSA-N
XLogP2.32
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-methoxy-2-methyl-1,1-dioxo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-1,2-benzothiazole-6-carboxamide with MolForge

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Related Compounds

(7S)-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one
CID 140430627
6-methoxy-1-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindole-4-sulfonamide
CID 157038818
2-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-5-sulfamoylbenzamide
CID 131955124
5-(ethylsulfonylamino)-2-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
CID 145989111
2-methoxy-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-sulfamoylbenzamide
CID 145990765
15-Methylsulfonyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
CID 142411916
(7R)-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one
CID 142411991
2-methoxy-4-methyl-5-methylsulfonyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
CID 145986328
2-methoxy-5-methylsulfonyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
CID 145991814
2-methoxy-N-[6-(4-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
CID 155542760
2-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
CID 155555164
2-methoxy-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide
CID 164620792

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-methyl-1,1-dioxo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-1,2-benzothiazole-6-carboxamide?
The IUPAC name of 5-methoxy-2-methyl-1,1-dioxo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-1,2-benzothiazole-6-carboxamide (CID 146223550) is 5-methoxy-2-methyl-1,1-dioxo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-1,2-benzothiazole-6-carboxamide.
What is the SMILES notation for 5-methoxy-2-methyl-1,1-dioxo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-1,2-benzothiazole-6-carboxamide?
The canonical SMILES for 5-methoxy-2-methyl-1,1-dioxo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-1,2-benzothiazole-6-carboxamide is COc1cc2c(cc1C(=O)Nc1cccc(-c3nncn3C(C)C)n1)S(=O)(=O)N(C)C2.
What is the InChIKey of 5-methoxy-2-methyl-1,1-dioxo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-1,2-benzothiazole-6-carboxamide?
The InChIKey is RRZTUZZKRQBPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O4S/c1-12(2)26-11-21-24-19(26)15-6-5-7-18(22-15)23-20(27)14-9-17-13(8-16(14)30-4)10-25(3)31(17,28)29/h5-9,11-12H,10H2,1-4H3,(H,22,23,27).
What are the key properties of 5-methoxy-2-methyl-1,1-dioxo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-1,2-benzothiazole-6-carboxamide?
5-methoxy-2-methyl-1,1-dioxo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-1,2-benzothiazole-6-carboxamide has a molecular weight of 442.50 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-methyl-1,1-dioxo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-1,2-benzothiazole-6-carboxamide is sourced from PubChem (CID 146223550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).