2-amino-6-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide

C24H21N5O4S — CID 42918572

IUPAC2-amino-6-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide
SMILESCC(NC(=O)CSc1nc(N)c(C(=O)Nc2ccccc2)cc1C#N)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H21N5O4S/c1-14(15-7-8-19-20(10-15)33-13-32-19)27-21(30)12-34-24-16(11-25)9-18(22(26)29-24)23(31)28-17-5-3-2-4-6-17/h2-10,14H,12-13H2,1H3,(H2,26,29)(H,27,30)(H,28,31)
InChIKeyIKISLOCMHIONEK-UHFFFAOYSA-N
MW475.53 g/mol
LogP3.49
Rot. Bonds7

About 2-amino-6-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide

2-amino-6-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide (PubChem CID 42918572) has the molecular formula C24H21N5O4S and a molecular weight of 475.53 g/mol. Its IUPAC name is 2-amino-6-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-6-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide
PubChem CID42918572
Molecular FormulaC24H21N5O4S
Molecular Weight475.53 g/mol
Exact Mass475.13
IUPAC Name2-amino-6-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide
SMILESCC(NC(=O)CSc1nc(N)c(C(=O)Nc2ccccc2)cc1C#N)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H21N5O4S/c1-14(15-7-8-19-20(10-15)33-13-32-19)27-21(30)12-34-24-16(11-25)9-18(22(26)29-24)23(31)28-17-5-3-2-4-6-17/h2-10,14H,12-13H2,1H3,(H2,26,29)(H,27,30)(H,28,31)
InChIKeyIKISLOCMHIONEK-UHFFFAOYSA-N
XLogP3.49
TPSA139.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-6-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide
CID 25499084
2-amino-5-cyano-6-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-N-phenylpyridine-3-carboxamide
CID 25474181
2-amino-5-cyano-6-[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-phenylpyridine-3-carboxamide
CID 36624834
2-amino-5-cyano-6-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-N-phenylpyridine-3-carboxamide
CID 55368988
2-[[2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]amino]-N-(1,3-benzodioxol-5-yl)benzamide
CID 17440334
2-[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethoxy]-N-phenylbenzamide
CID 7981027
2-amino-5-cyano-6-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-N-phenylpyridine-3-carboxamide
CID 31752648
2-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethoxy]-5-chloro-N-phenylbenzamide
CID 24578747
2-amino-5-cyano-6-[(4-methyl-5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]-N-phenylpyridine-3-carboxamide
CID 155968405
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide
CID 51168842
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 9318596
2-amino-5-cyano-6-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanyl-N-phenylpyridine-3-carboxamide
CID 55423113

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide?
The IUPAC name of 2-amino-6-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide (CID 42918572) is 2-amino-6-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide.
What is the SMILES notation for 2-amino-6-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide?
The canonical SMILES for 2-amino-6-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide is CC(NC(=O)CSc1nc(N)c(C(=O)Nc2ccccc2)cc1C#N)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-amino-6-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide?
The InChIKey is IKISLOCMHIONEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O4S/c1-14(15-7-8-19-20(10-15)33-13-32-19)27-21(30)12-34-24-16(11-25)9-18(22(26)29-24)23(31)28-17-5-3-2-4-6-17/h2-10,14H,12-13H2,1H3,(H2,26,29)(H,27,30)(H,28,31).
What are the key properties of 2-amino-6-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide?
2-amino-6-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide has a molecular weight of 475.53 g/mol, XLogP of 3.49, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide is sourced from PubChem (CID 42918572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).