2-amino-6-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide

C23H19N5O4S — CID 25499084

IUPAC2-amino-6-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide
SMILESC[C@@H](Sc1nc(N)c(C(=O)Nc2ccccc2)cc1C#N)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C23H19N5O4S/c1-13(21(29)27-16-7-8-18-19(10-16)32-12-31-18)33-23-14(11-24)9-17(20(25)28-23)22(30)26-15-5-3-2-4-6-15/h2-10,13H,12H2,1H3,(H2,25,28)(H,26,30)(H,27,29)/t13-/m1/s1
InChIKeyAIQZYXFDRCAEDR-CYBMUJFWSA-N
MW461.50 g/mol
LogP3.64
Rot. Bonds6

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

2-amino-6-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide (PubChem CID 25499084) has the molecular formula C23H19N5O4S and a molecular weight of 461.50 g/mol. Its IUPAC name is 2-amino-6-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-6-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide
PubChem CID25499084
Molecular FormulaC23H19N5O4S
Molecular Weight461.50 g/mol
Exact Mass461.12
IUPAC Name2-amino-6-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide
SMILESC[C@@H](Sc1nc(N)c(C(=O)Nc2ccccc2)cc1C#N)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C23H19N5O4S/c1-13(21(29)27-16-7-8-18-19(10-16)32-12-31-18)33-23-14(11-24)9-17(20(25)28-23)22(30)26-15-5-3-2-4-6-15/h2-10,13H,12H2,1H3,(H2,25,28)(H,26,30)(H,27,29)/t13-/m1/s1
InChIKeyAIQZYXFDRCAEDR-CYBMUJFWSA-N
XLogP3.64
TPSA139.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-amino-6-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

2-amino-5-cyano-6-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanyl-N-phenylpyridine-3-carboxamide
CID 55423113
2-amino-6-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide
CID 42918572
2-amino-5-cyano-6-[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-N-phenylpyridine-3-carboxamide
CID 55369093
2-amino-5-cyano-6-[2-(dimethylamino)-2-oxo-1-phenylethyl]sulfanyl-N-phenylpyridine-3-carboxamide
CID 55392955
(2R)-2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]-N-(3-fluorophenyl)propanamide
CID 8940726
N-(1,3-benzodioxol-5-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316322
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-phenylpropanamide
CID 23970565
2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-phenylpropanamide
CID 23772486
N-(1,3-benzodioxol-5-yl)-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide
CID 4786218
2-amino-5-cyano-6-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-N-phenylpyridine-3-carboxamide
CID 55579149
2-[[2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]amino]-N-(1,3-benzodioxol-5-yl)benzamide
CID 17440334
2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-phenylpropanamide
CID 23743351

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide?
The IUPAC name of 2-amino-6-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide (CID 25499084) is 2-amino-6-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide.
What is the SMILES notation for 2-amino-6-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide?
The canonical SMILES for 2-amino-6-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide is C[C@@H](Sc1nc(N)c(C(=O)Nc2ccccc2)cc1C#N)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 2-amino-6-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide?
The InChIKey is AIQZYXFDRCAEDR-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H19N5O4S/c1-13(21(29)27-16-7-8-18-19(10-16)32-12-31-18)33-23-14(11-24)9-17(20(25)28-23)22(30)26-15-5-3-2-4-6-15/h2-10,13H,12H2,1H3,(H2,25,28)(H,26,30)(H,27,29)/t13-/m1/s1.
What are the key properties of 2-amino-6-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide?
2-amino-6-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide has a molecular weight of 461.50 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide is sourced from PubChem (CID 25499084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).