4-[4-[6-[5-[3-(1,3-benzothiazol-2-yl)propanoylamino]-4H-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)benzamide

C37H27N11O3S — CID 137213596

IUPAC4-[4-[6-[5-[3-(1,3-benzothiazol-2-yl)propanoylamino]-4H-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)benzamide
SMILESO=C(CCc1nc2ccccc2s1)Nc1nnc(-c2cccc(-c3ccc(Oc4ccc(C(=O)Nc5nnc(-c6ccccn6)[nH]5)cc4)cc3)n2)[nH]1
InChIInChI=1S/C37H27N11O3S/c49-31(19-20-32-40-27-6-1-2-10-30(27)52-32)41-36-43-34(46-47-36)29-9-5-8-26(39-29)22-11-15-24(16-12-22)51-25-17-13-23(14-18-25)35(50)44-37-42-33(45-48-37)28-7-3-4-21-38-28/h1-18,21H,19-20H2,(H2,41,43,46,47,49)(H2,42,44,45,48,50)
InChIKeyWPPKKPDEQDWEDJ-UHFFFAOYSA-N
MW705.76 g/mol
LogP6.94
Rot. Bonds11

About 4-[4-[6-[5-[3-(1,3-benzothiazol-2-yl)propanoylamino]-4H-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)benzamide

4-[4-[6-[5-[3-(1,3-benzothiazol-2-yl)propanoylamino]-4H-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)benzamide (PubChem CID 137213596) has the molecular formula C37H27N11O3S and a molecular weight of 705.76 g/mol. Its IUPAC name is 4-[4-[6-[5-[3-(1,3-benzothiazol-2-yl)propanoylamino]-4H-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)benzamide.

Molecular Properties

Compound Name4-[4-[6-[5-[3-(1,3-benzothiazol-2-yl)propanoylamino]-4H-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)benzamide
PubChem CID137213596
Molecular FormulaC37H27N11O3S
Molecular Weight705.76 g/mol
Exact Mass705.20
IUPAC Name4-[4-[6-[5-[3-(1,3-benzothiazol-2-yl)propanoylamino]-4H-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)benzamide
SMILESO=C(CCc1nc2ccccc2s1)Nc1nnc(-c2cccc(-c3ccc(Oc4ccc(C(=O)Nc5nnc(-c6ccccn6)[nH]5)cc4)cc3)n2)[nH]1
InChIInChI=1S/C37H27N11O3S/c49-31(19-20-32-40-27-6-1-2-10-30(27)52-32)41-36-43-34(46-47-36)29-9-5-8-26(39-29)22-11-15-24(16-12-22)51-25-17-13-23(14-18-25)35(50)44-37-42-33(45-48-37)28-7-3-4-21-38-28/h1-18,21H,19-20H2,(H2,41,43,46,47,49)(H2,42,44,45,48,50)
InChIKeyWPPKKPDEQDWEDJ-UHFFFAOYSA-N
XLogP6.94
TPSA189.24 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500705.76
LogP ≤ 56.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 4-[4-[6-[5-[3-(1,3-benzothiazol-2-yl)propanoylamino]-4H-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[5-[3-(1,3-benzothiazol-2-yl)propanoylamino]-4H-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)benzamide?
The IUPAC name of 4-[4-[6-[5-[3-(1,3-benzothiazol-2-yl)propanoylamino]-4H-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)benzamide (CID 137213596) is 4-[4-[6-[5-[3-(1,3-benzothiazol-2-yl)propanoylamino]-4H-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)benzamide.
What is the SMILES notation for 4-[4-[6-[5-[3-(1,3-benzothiazol-2-yl)propanoylamino]-4H-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)benzamide?
The canonical SMILES for 4-[4-[6-[5-[3-(1,3-benzothiazol-2-yl)propanoylamino]-4H-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)benzamide is O=C(CCc1nc2ccccc2s1)Nc1nnc(-c2cccc(-c3ccc(Oc4ccc(C(=O)Nc5nnc(-c6ccccn6)[nH]5)cc4)cc3)n2)[nH]1.
What is the InChIKey of 4-[4-[6-[5-[3-(1,3-benzothiazol-2-yl)propanoylamino]-4H-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)benzamide?
The InChIKey is WPPKKPDEQDWEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27N11O3S/c49-31(19-20-32-40-27-6-1-2-10-30(27)52-32)41-36-43-34(46-47-36)29-9-5-8-26(39-29)22-11-15-24(16-12-22)51-25-17-13-23(14-18-25)35(50)44-37-42-33(45-48-37)28-7-3-4-21-38-28/h1-18,21H,19-20H2,(H2,41,43,46,47,49)(H2,42,44,45,48,50).
What are the key properties of 4-[4-[6-[5-[3-(1,3-benzothiazol-2-yl)propanoylamino]-4H-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)benzamide?
4-[4-[6-[5-[3-(1,3-benzothiazol-2-yl)propanoylamino]-4H-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)benzamide has a molecular weight of 705.76 g/mol, XLogP of 6.94, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[5-[3-(1,3-benzothiazol-2-yl)propanoylamino]-4H-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)benzamide is sourced from PubChem (CID 137213596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).