N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-2-carboxamide

C22H16N4O2S2 — CID 40982918

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-2-carboxamide
SMILESCOc1ccc2nc(N(Cc3cccnc3)C(=O)c3nc4ccccc4s3)sc2c1
InChIInChI=1S/C22H16N4O2S2/c1-28-15-8-9-17-19(11-15)30-22(25-17)26(13-14-5-4-10-23-12-14)21(27)20-24-16-6-2-3-7-18(16)29-20/h2-12H,13H2,1H3
InChIKeyIIKBVKZEEGOBQA-UHFFFAOYSA-N
MW432.53 g/mol
LogP5.16
Rot. Bonds5

About N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-2-carboxamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-2-carboxamide (PubChem CID 40982918) has the molecular formula C22H16N4O2S2 and a molecular weight of 432.53 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-2-carboxamide
PubChem CID40982918
Molecular FormulaC22H16N4O2S2
Molecular Weight432.53 g/mol
Exact Mass432.07
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-2-carboxamide
SMILESCOc1ccc2nc(N(Cc3cccnc3)C(=O)c3nc4ccccc4s3)sc2c1
InChIInChI=1S/C22H16N4O2S2/c1-28-15-8-9-17-19(11-15)30-22(25-17)26(13-14-5-4-10-23-12-14)21(27)20-24-16-6-2-3-7-18(16)29-20/h2-12H,13H2,1H3
InChIKeyIIKBVKZEEGOBQA-UHFFFAOYSA-N
XLogP5.16
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.53
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-2-carboxamide (CID 40982918) is N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-2-carboxamide is COc1ccc2nc(N(Cc3cccnc3)C(=O)c3nc4ccccc4s3)sc2c1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-2-carboxamide?
The InChIKey is IIKBVKZEEGOBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O2S2/c1-28-15-8-9-17-19(11-15)30-22(25-17)26(13-14-5-4-10-23-12-14)21(27)20-24-16-6-2-3-7-18(16)29-20/h2-12H,13H2,1H3.
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-2-carboxamide?
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-2-carboxamide has a molecular weight of 432.53 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 40982918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).