4-N-(1,3-dihydro-2,1,3-benzothiadiazol-5-ylmethyl)-2-N-[(4-methoxyphenyl)methyl]pyridine-2,4-dicarboxamide

C22H21N5O3S — CID 10181426

IUPAC4-N-(1,3-dihydro-2,1,3-benzothiadiazol-5-ylmethyl)-2-N-[(4-methoxyphenyl)methyl]pyridine-2,4-dicarboxamide
SMILESCOc1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NSN4)ccn2)cc1
InChIInChI=1S/C22H21N5O3S/c1-30-17-5-2-14(3-6-17)12-25-22(29)20-11-16(8-9-23-20)21(28)24-13-15-4-7-18-19(10-15)27-31-26-18/h2-11,26-27H,12-13H2,1H3,(H,24,28)(H,25,29)
InChIKeyYRHYBRWOUQTMCS-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.35
Rot. Bonds7

About 4-N-(1,3-dihydro-2,1,3-benzothiadiazol-5-ylmethyl)-2-N-[(4-methoxyphenyl)methyl]pyridine-2,4-dicarboxamide

4-N-(1,3-dihydro-2,1,3-benzothiadiazol-5-ylmethyl)-2-N-[(4-methoxyphenyl)methyl]pyridine-2,4-dicarboxamide (PubChem CID 10181426) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is 4-N-(1,3-dihydro-2,1,3-benzothiadiazol-5-ylmethyl)-2-N-[(4-methoxyphenyl)methyl]pyridine-2,4-dicarboxamide.

Molecular Properties

Compound Name4-N-(1,3-dihydro-2,1,3-benzothiadiazol-5-ylmethyl)-2-N-[(4-methoxyphenyl)methyl]pyridine-2,4-dicarboxamide
PubChem CID10181426
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC Name4-N-(1,3-dihydro-2,1,3-benzothiadiazol-5-ylmethyl)-2-N-[(4-methoxyphenyl)methyl]pyridine-2,4-dicarboxamide
SMILESCOc1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NSN4)ccn2)cc1
InChIInChI=1S/C22H21N5O3S/c1-30-17-5-2-14(3-6-17)12-25-22(29)20-11-16(8-9-23-20)21(28)24-13-15-4-7-18-19(10-15)27-31-26-18/h2-11,26-27H,12-13H2,1H3,(H,24,28)(H,25,29)
InChIKeyYRHYBRWOUQTMCS-UHFFFAOYSA-N
XLogP3.35
TPSA104.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-N-(2-methoxyethyl)-2-N-[(4-methoxyphenyl)methyl]pyridine-2,4-dicarboxamide
CID 109082154
2-N-[(4-methoxyphenyl)methyl]-4-N-propylpyridine-2,4-dicarboxamide
CID 109077649
2-N-[(4-methoxyphenyl)methyl]-4-N-(3-methoxypropyl)pyridine-2,4-dicarboxamide
CID 109082506
4-N-[(4-methoxyphenyl)methyl]-2-N-pentylpyridine-2,4-dicarboxamide
CID 109086884
4-chloro-N-[(4-methoxyphenyl)methyl]pyridine-2-carboxamide
CID 7802633
4-N-[(4-methoxyphenyl)methyl]-2-N-phenylpyridine-2,4-dicarboxamide
CID 109086890
N-[(4-methoxyphenyl)methyl]-4-methylpyridine-2-carboxamide
CID 110851612
2-N-(4-ethylphenyl)-4-N-[(4-methoxyphenyl)methyl]pyridine-2,4-dicarboxamide
CID 109086903
2-N-cyclohexyl-4-N-[(4-methoxyphenyl)methyl]pyridine-2,4-dicarboxamide
CID 109081527
N-[(4-methoxyphenyl)methyl]-4-(piperidine-1-carbonyl)pyridine-2-carboxamide
CID 109081049
2-N-(2,4-difluorophenyl)-4-N-[(4-methoxyphenyl)methyl]pyridine-2,4-dicarboxamide
CID 109086914
N-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methylamino]pyridine-4-carboxamide
CID 109170550

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-dihydro-2,1,3-benzothiadiazol-5-ylmethyl)-2-N-[(4-methoxyphenyl)methyl]pyridine-2,4-dicarboxamide?
The IUPAC name of 4-N-(1,3-dihydro-2,1,3-benzothiadiazol-5-ylmethyl)-2-N-[(4-methoxyphenyl)methyl]pyridine-2,4-dicarboxamide (CID 10181426) is 4-N-(1,3-dihydro-2,1,3-benzothiadiazol-5-ylmethyl)-2-N-[(4-methoxyphenyl)methyl]pyridine-2,4-dicarboxamide.
What is the SMILES notation for 4-N-(1,3-dihydro-2,1,3-benzothiadiazol-5-ylmethyl)-2-N-[(4-methoxyphenyl)methyl]pyridine-2,4-dicarboxamide?
The canonical SMILES for 4-N-(1,3-dihydro-2,1,3-benzothiadiazol-5-ylmethyl)-2-N-[(4-methoxyphenyl)methyl]pyridine-2,4-dicarboxamide is COc1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NSN4)ccn2)cc1.
What is the InChIKey of 4-N-(1,3-dihydro-2,1,3-benzothiadiazol-5-ylmethyl)-2-N-[(4-methoxyphenyl)methyl]pyridine-2,4-dicarboxamide?
The InChIKey is YRHYBRWOUQTMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-30-17-5-2-14(3-6-17)12-25-22(29)20-11-16(8-9-23-20)21(28)24-13-15-4-7-18-19(10-15)27-31-26-18/h2-11,26-27H,12-13H2,1H3,(H,24,28)(H,25,29).
What are the key properties of 4-N-(1,3-dihydro-2,1,3-benzothiadiazol-5-ylmethyl)-2-N-[(4-methoxyphenyl)methyl]pyridine-2,4-dicarboxamide?
4-N-(1,3-dihydro-2,1,3-benzothiadiazol-5-ylmethyl)-2-N-[(4-methoxyphenyl)methyl]pyridine-2,4-dicarboxamide has a molecular weight of 435.51 g/mol, XLogP of 3.35, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-dihydro-2,1,3-benzothiadiazol-5-ylmethyl)-2-N-[(4-methoxyphenyl)methyl]pyridine-2,4-dicarboxamide is sourced from PubChem (CID 10181426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).