2-[[2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]amino]-N-(1,3-benzodioxol-5-yl)benzamide

C25H20N4O5S — CID 17440334

IUPAC2-[[2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]amino]-N-(1,3-benzodioxol-5-yl)benzamide
SMILESCC(=O)c1cc(C#N)c(SCC(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCO3)nc1C
InChIInChI=1S/C25H20N4O5S/c1-14-19(15(2)30)9-16(11-26)25(27-14)35-12-23(31)29-20-6-4-3-5-18(20)24(32)28-17-7-8-21-22(10-17)34-13-33-21/h3-10H,12-13H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyKKCZKOPDLDCEKI-UHFFFAOYSA-N
MW488.53 g/mol
LogP4.18
Rot. Bonds7

About 2-[[2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]amino]-N-(1,3-benzodioxol-5-yl)benzamide

2-[[2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]amino]-N-(1,3-benzodioxol-5-yl)benzamide (PubChem CID 17440334) has the molecular formula C25H20N4O5S and a molecular weight of 488.53 g/mol. Its IUPAC name is 2-[[2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]amino]-N-(1,3-benzodioxol-5-yl)benzamide.

Molecular Properties

Compound Name2-[[2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]amino]-N-(1,3-benzodioxol-5-yl)benzamide
PubChem CID17440334
Molecular FormulaC25H20N4O5S
Molecular Weight488.53 g/mol
Exact Mass488.12
IUPAC Name2-[[2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]amino]-N-(1,3-benzodioxol-5-yl)benzamide
SMILESCC(=O)c1cc(C#N)c(SCC(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCO3)nc1C
InChIInChI=1S/C25H20N4O5S/c1-14-19(15(2)30)9-16(11-26)25(27-14)35-12-23(31)29-20-6-4-3-5-18(20)24(32)28-17-7-8-21-22(10-17)34-13-33-21/h3-10H,12-13H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyKKCZKOPDLDCEKI-UHFFFAOYSA-N
XLogP4.18
TPSA130.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]amino]-N-(1,3-benzodioxol-5-yl)benzamide with MolForge

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Related Compounds

ethyl 5-cyano-2-methyl-6-[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl]sulfanylpyridine-3-carboxylate
CID 24597686
2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 18171664
2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(2-phenoxyphenyl)acetamide
CID 18171782
N-(1,3-benzodioxol-5-yl)-2-[[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzamide
CID 4793799
4-[[2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]amino]benzamide
CID 2216906
2-amino-6-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide
CID 42918572
2-[[2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-N-phenylbenzamide
CID 24597687
N-(1,3-benzodioxol-5-yl)-2-[[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzamide
CID 33339801
N-(1,3-benzodioxol-5-yl)-2-(2-cyanoanilino)acetamide
CID 109010915
2-[[2-(benzhydrylamino)acetyl]amino]-N-(1,3-benzodioxol-5-yl)benzamide
CID 2516875
2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 18171823
N-(1,3-benzodioxol-5-yl)-N'-(2-cyanophenyl)propanediamide
CID 108956697

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]amino]-N-(1,3-benzodioxol-5-yl)benzamide?
The IUPAC name of 2-[[2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]amino]-N-(1,3-benzodioxol-5-yl)benzamide (CID 17440334) is 2-[[2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]amino]-N-(1,3-benzodioxol-5-yl)benzamide.
What is the SMILES notation for 2-[[2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]amino]-N-(1,3-benzodioxol-5-yl)benzamide?
The canonical SMILES for 2-[[2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]amino]-N-(1,3-benzodioxol-5-yl)benzamide is CC(=O)c1cc(C#N)c(SCC(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCO3)nc1C.
What is the InChIKey of 2-[[2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]amino]-N-(1,3-benzodioxol-5-yl)benzamide?
The InChIKey is KKCZKOPDLDCEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O5S/c1-14-19(15(2)30)9-16(11-26)25(27-14)35-12-23(31)29-20-6-4-3-5-18(20)24(32)28-17-7-8-21-22(10-17)34-13-33-21/h3-10H,12-13H2,1-2H3,(H,28,32)(H,29,31).
What are the key properties of 2-[[2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]amino]-N-(1,3-benzodioxol-5-yl)benzamide?
2-[[2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]amino]-N-(1,3-benzodioxol-5-yl)benzamide has a molecular weight of 488.53 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]amino]-N-(1,3-benzodioxol-5-yl)benzamide is sourced from PubChem (CID 17440334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).