(2R)-N-(1,3-benzodioxol-5-yl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide

C19H18N4O4S — CID 7637123

IUPAC(2R)-N-(1,3-benzodioxol-5-yl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide
SMILESC[C@@H](SC1=C(C#N)C(C)(C)[C@H](C#N)C(=O)N1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H18N4O4S/c1-10(16(24)22-11-4-5-14-15(6-11)27-9-26-14)28-18-13(8-21)19(2,3)12(7-20)17(25)23-18/h4-6,10,12H,9H2,1-3H3,(H,22,24)(H,23,25)/t10-,12-/m1/s1
InChIKeyXCOBKVAXHYCXQM-ZYHUDNBSSA-N
MW398.44 g/mol
LogP2.51
Rot. Bonds4

About (2R)-N-(1,3-benzodioxol-5-yl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide

(2R)-N-(1,3-benzodioxol-5-yl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide (PubChem CID 7637123) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is (2R)-N-(1,3-benzodioxol-5-yl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(1,3-benzodioxol-5-yl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide
PubChem CID7637123
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Name(2R)-N-(1,3-benzodioxol-5-yl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide
SMILESC[C@@H](SC1=C(C#N)C(C)(C)[C@H](C#N)C(=O)N1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H18N4O4S/c1-10(16(24)22-11-4-5-14-15(6-11)27-9-26-14)28-18-13(8-21)19(2,3)12(7-20)17(25)23-18/h4-6,10,12H,9H2,1-3H3,(H,22,24)(H,23,25)/t10-,12-/m1/s1
InChIKeyXCOBKVAXHYCXQM-ZYHUDNBSSA-N
XLogP2.51
TPSA124.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 7637162
(2S)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide
CID 8807026
(2S)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 25402033
(2S)-N-(5-chloro-2-pyridinyl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide
CID 7614073
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7426836
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7426837
(2S)-N-(1,3-benzodioxol-5-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 7877041
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8723222
(2S)-N-(1,3-benzodioxol-5-yl)-2-(2,4-dimethylphenyl)sulfanylpropanamide
CID 7458641
(2R)-N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)sulfanylpropanamide
CID 2591470
(2R)-N-(1,3-benzodioxol-5-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide
CID 9454339
(2S)-N-(1,3-benzodioxol-5-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide
CID 9454338

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,3-benzodioxol-5-yl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-(1,3-benzodioxol-5-yl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide (CID 7637123) is (2R)-N-(1,3-benzodioxol-5-yl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(1,3-benzodioxol-5-yl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(1,3-benzodioxol-5-yl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide is C[C@@H](SC1=C(C#N)C(C)(C)[C@H](C#N)C(=O)N1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (2R)-N-(1,3-benzodioxol-5-yl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide?
The InChIKey is XCOBKVAXHYCXQM-ZYHUDNBSSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-10(16(24)22-11-4-5-14-15(6-11)27-9-26-14)28-18-13(8-21)19(2,3)12(7-20)17(25)23-18/h4-6,10,12H,9H2,1-3H3,(H,22,24)(H,23,25)/t10-,12-/m1/s1.
What are the key properties of (2R)-N-(1,3-benzodioxol-5-yl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide?
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide has a molecular weight of 398.44 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1,3-benzodioxol-5-yl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide is sourced from PubChem (CID 7637123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).