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

C20H22N6O2S — CID 148895181

IUPAC5-methoxy-2-methyl-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)SN(C)C2
InChIInChI=1S/C20H22N6O2S/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)28-4)10-25(3)29-17/h5-9,11-12H,10H2,1-4H3,(H,22,23,27)
InChIKeyPFSJFILDYZPBDB-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.63
Rot. Bonds5

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

5-methoxy-2-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-1,2-benzothiazole-6-carboxamide (PubChem CID 148895181) has the molecular formula C20H22N6O2S and a molecular weight of 410.50 g/mol. Its IUPAC name is 5-methoxy-2-methyl-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-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-1,2-benzothiazole-6-carboxamide
PubChem CID148895181
Molecular FormulaC20H22N6O2S
Molecular Weight410.50 g/mol
Exact Mass410.15
IUPAC Name5-methoxy-2-methyl-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)SN(C)C2
InChIInChI=1S/C20H22N6O2S/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)28-4)10-25(3)29-17/h5-9,11-12H,10H2,1-4H3,(H,22,23,27)
InChIKeyPFSJFILDYZPBDB-UHFFFAOYSA-N
XLogP3.63
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-methyl-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-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-1,2-benzothiazole-6-carboxamide (CID 148895181) is 5-methoxy-2-methyl-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-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-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)SN(C)C2.
What is the InChIKey of 5-methoxy-2-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-1,2-benzothiazole-6-carboxamide?
The InChIKey is PFSJFILDYZPBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2S/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)28-4)10-25(3)29-17/h5-9,11-12H,10H2,1-4H3,(H,22,23,27).
What are the key properties of 5-methoxy-2-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-1,2-benzothiazole-6-carboxamide?
5-methoxy-2-methyl-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 410.50 g/mol, XLogP of 3.63, 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-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 148895181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).