1-N,3-N-bis(2,1,3-benzothiadiazol-5-ylmethyl)-4-methoxybenzene-1,3-dicarboxamide

C23H18N6O3S2 — CID 22248627

IUPAC1-N,3-N-bis(2,1,3-benzothiadiazol-5-ylmethyl)-4-methoxybenzene-1,3-dicarboxamide
SMILESCOc1ccc(C(=O)NCc2ccc3nsnc3c2)cc1C(=O)NCc1ccc2nsnc2c1
InChIInChI=1S/C23H18N6O3S2/c1-32-21-7-4-15(22(30)24-11-13-2-5-17-19(8-13)28-33-26-17)10-16(21)23(31)25-12-14-3-6-18-20(9-14)29-34-27-18/h2-10H,11-12H2,1H3,(H,24,30)(H,25,31)
InChIKeyKPEAXRIRNHOZRN-UHFFFAOYSA-N
MW490.57 g/mol
LogP3.56
Rot. Bonds7

About 1-N,3-N-bis(2,1,3-benzothiadiazol-5-ylmethyl)-4-methoxybenzene-1,3-dicarboxamide

1-N,3-N-bis(2,1,3-benzothiadiazol-5-ylmethyl)-4-methoxybenzene-1,3-dicarboxamide (PubChem CID 22248627) has the molecular formula C23H18N6O3S2 and a molecular weight of 490.57 g/mol. Its IUPAC name is 1-N,3-N-bis(2,1,3-benzothiadiazol-5-ylmethyl)-4-methoxybenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis(2,1,3-benzothiadiazol-5-ylmethyl)-4-methoxybenzene-1,3-dicarboxamide
PubChem CID22248627
Molecular FormulaC23H18N6O3S2
Molecular Weight490.57 g/mol
Exact Mass490.09
IUPAC Name1-N,3-N-bis(2,1,3-benzothiadiazol-5-ylmethyl)-4-methoxybenzene-1,3-dicarboxamide
SMILESCOc1ccc(C(=O)NCc2ccc3nsnc3c2)cc1C(=O)NCc1ccc2nsnc2c1
InChIInChI=1S/C23H18N6O3S2/c1-32-21-7-4-15(22(30)24-11-13-2-5-17-19(8-13)28-33-26-17)10-16(21)23(31)25-12-14-3-6-18-20(9-14)29-34-27-18/h2-10H,11-12H2,1H3,(H,24,30)(H,25,31)
InChIKeyKPEAXRIRNHOZRN-UHFFFAOYSA-N
XLogP3.56
TPSA118.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(2,1,3-benzothiadiazol-5-ylmethyl)-4-methoxybenzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis(2,1,3-benzothiadiazol-5-ylmethyl)-4-methoxybenzene-1,3-dicarboxamide (CID 22248627) is 1-N,3-N-bis(2,1,3-benzothiadiazol-5-ylmethyl)-4-methoxybenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis(2,1,3-benzothiadiazol-5-ylmethyl)-4-methoxybenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis(2,1,3-benzothiadiazol-5-ylmethyl)-4-methoxybenzene-1,3-dicarboxamide is COc1ccc(C(=O)NCc2ccc3nsnc3c2)cc1C(=O)NCc1ccc2nsnc2c1.
What is the InChIKey of 1-N,3-N-bis(2,1,3-benzothiadiazol-5-ylmethyl)-4-methoxybenzene-1,3-dicarboxamide?
The InChIKey is KPEAXRIRNHOZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O3S2/c1-32-21-7-4-15(22(30)24-11-13-2-5-17-19(8-13)28-33-26-17)10-16(21)23(31)25-12-14-3-6-18-20(9-14)29-34-27-18/h2-10H,11-12H2,1H3,(H,24,30)(H,25,31).
What are the key properties of 1-N,3-N-bis(2,1,3-benzothiadiazol-5-ylmethyl)-4-methoxybenzene-1,3-dicarboxamide?
1-N,3-N-bis(2,1,3-benzothiadiazol-5-ylmethyl)-4-methoxybenzene-1,3-dicarboxamide has a molecular weight of 490.57 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(2,1,3-benzothiadiazol-5-ylmethyl)-4-methoxybenzene-1,3-dicarboxamide is sourced from PubChem (CID 22248627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).