N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]benzamide

C25H20N4O4S — CID 55388354

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]benzamide
SMILESO=C(Cc1csc(-c2cccnc2)n1)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H20N4O4S/c30-23(11-18-14-34-25(28-18)17-4-3-9-26-13-17)29-20-6-2-1-5-19(20)24(31)27-12-16-7-8-21-22(10-16)33-15-32-21/h1-10,13-14H,11-12,15H2,(H,27,31)(H,29,30)
InChIKeyISCMESNDGHWQLF-UHFFFAOYSA-N
MW472.53 g/mol
LogP4.05
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]benzamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]benzamide (PubChem CID 55388354) has the molecular formula C25H20N4O4S and a molecular weight of 472.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]benzamide
PubChem CID55388354
Molecular FormulaC25H20N4O4S
Molecular Weight472.53 g/mol
Exact Mass472.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]benzamide
SMILESO=C(Cc1csc(-c2cccnc2)n1)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H20N4O4S/c30-23(11-18-14-34-25(28-18)17-4-3-9-26-13-17)29-20-6-2-1-5-19(20)24(31)27-12-16-7-8-21-22(10-16)33-15-32-21/h1-10,13-14H,11-12,15H2,(H,27,31)(H,29,30)
InChIKeyISCMESNDGHWQLF-UHFFFAOYSA-N
XLogP4.05
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]pyrazine-2-carboxamide
CID 18077783
N-naphthalen-1-yl-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 51204706
N-(pyridin-3-ylmethyl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 39084438
N-(2-iodophenyl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 55386459
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 78867431
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetamide
CID 36675806
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]benzamide
CID 9113968
1-[2-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 39965923
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(furan-2-yl)propanoylamino]benzamide
CID 9441714
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-6-methylpyridine-3-carboxamide
CID 17491605
N-(2,5-dimethylphenyl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 9191562
N-[4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 16820219

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]benzamide (CID 55388354) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]benzamide is O=C(Cc1csc(-c2cccnc2)n1)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]benzamide?
The InChIKey is ISCMESNDGHWQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O4S/c30-23(11-18-14-34-25(28-18)17-4-3-9-26-13-17)29-20-6-2-1-5-19(20)24(31)27-12-16-7-8-21-22(10-16)33-15-32-21/h1-10,13-14H,11-12,15H2,(H,27,31)(H,29,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]benzamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]benzamide has a molecular weight of 472.53 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]benzamide is sourced from PubChem (CID 55388354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).