3-hydroxy-4-(indol-1-ylmethyl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide

C23H17N5O2S — CID 121430024

IUPAC3-hydroxy-4-(indol-1-ylmethyl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESO=C(Nc1nnc(-c2ccncc2)s1)c1ccc(Cn2ccc3ccccc32)c(O)c1
InChIInChI=1S/C23H17N5O2S/c29-20-13-17(5-6-18(20)14-28-12-9-15-3-1-2-4-19(15)28)21(30)25-23-27-26-22(31-23)16-7-10-24-11-8-16/h1-13,29H,14H2,(H,25,27,30)
InChIKeyKVGHCDVQVFGNKD-UHFFFAOYSA-N
MW427.49 g/mol
LogP4.56
Rot. Bonds5

About 3-hydroxy-4-(indol-1-ylmethyl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide

3-hydroxy-4-(indol-1-ylmethyl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 121430024) has the molecular formula C23H17N5O2S and a molecular weight of 427.49 g/mol. Its IUPAC name is 3-hydroxy-4-(indol-1-ylmethyl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-hydroxy-4-(indol-1-ylmethyl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID121430024
Molecular FormulaC23H17N5O2S
Molecular Weight427.49 g/mol
Exact Mass427.11
IUPAC Name3-hydroxy-4-(indol-1-ylmethyl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESO=C(Nc1nnc(-c2ccncc2)s1)c1ccc(Cn2ccc3ccccc32)c(O)c1
InChIInChI=1S/C23H17N5O2S/c29-20-13-17(5-6-18(20)14-28-12-9-15-3-1-2-4-19(15)28)21(30)25-23-27-26-22(31-23)16-7-10-24-11-8-16/h1-13,29H,14H2,(H,25,27,30)
InChIKeyKVGHCDVQVFGNKD-UHFFFAOYSA-N
XLogP4.56
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-4-[[methyl(pyridin-2-yl)amino]methyl]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 121407785
3,4-difluoro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 27991331
5-methyl-6-[(1S)-1-phenylethoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 121407627
2-(4-fluorophenyl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 35591078
4-fluoro-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 741034
N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-3-(triazol-1-yl)thiophene-2-carboxamide
CID 167798594
5-(methylamino)-6-(1-phenylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 121407459
2-chloro-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 141226411
4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 27991649
4-heptoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 101189422
1-benzyl-N-[4-(furan-2-yl)-5-pyridin-4-yl-1,3-thiazol-2-yl]-2-oxopyridine-4-carboxamide
CID 23144537
3,5-dimethyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 27991309

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(indol-1-ylmethyl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 3-hydroxy-4-(indol-1-ylmethyl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide (CID 121430024) is 3-hydroxy-4-(indol-1-ylmethyl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 3-hydroxy-4-(indol-1-ylmethyl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 3-hydroxy-4-(indol-1-ylmethyl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide is O=C(Nc1nnc(-c2ccncc2)s1)c1ccc(Cn2ccc3ccccc32)c(O)c1.
What is the InChIKey of 3-hydroxy-4-(indol-1-ylmethyl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is KVGHCDVQVFGNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O2S/c29-20-13-17(5-6-18(20)14-28-12-9-15-3-1-2-4-19(15)28)21(30)25-23-27-26-22(31-23)16-7-10-24-11-8-16/h1-13,29H,14H2,(H,25,27,30).
What are the key properties of 3-hydroxy-4-(indol-1-ylmethyl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
3-hydroxy-4-(indol-1-ylmethyl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 427.49 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(indol-1-ylmethyl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 121430024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).