2-amino-6-[(3R)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-cyclopropylpyridine-3,5-dicarbonitrile

C27H18N6O3S — CID 99129698

IUPAC2-amino-6-[(3R)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-cyclopropylpyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(S[C@@H]2CC(=O)N(c3ccc(-c4nc5ccccc5o4)cc3)C2=O)c(C#N)c1C1CC1
InChIInChI=1S/C27H18N6O3S/c28-12-17-23(14-5-6-14)18(13-29)26(32-24(17)30)37-21-11-22(34)33(27(21)35)16-9-7-15(8-10-16)25-31-19-3-1-2-4-20(19)36-25/h1-4,7-10,14,21H,5-6,11H2,(H2,30,32)/t21-/m1/s1
InChIKeyQHKRSLXCSLRDGI-OAQYLSRUSA-N
MW506.55 g/mol
LogP4.52
Rot. Bonds5

About 2-amino-6-[(3R)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-cyclopropylpyridine-3,5-dicarbonitrile

2-amino-6-[(3R)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-cyclopropylpyridine-3,5-dicarbonitrile (PubChem CID 99129698) has the molecular formula C27H18N6O3S and a molecular weight of 506.55 g/mol. Its IUPAC name is 2-amino-6-[(3R)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-cyclopropylpyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-[(3R)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-cyclopropylpyridine-3,5-dicarbonitrile
PubChem CID99129698
Molecular FormulaC27H18N6O3S
Molecular Weight506.55 g/mol
Exact Mass506.12
IUPAC Name2-amino-6-[(3R)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-cyclopropylpyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(S[C@@H]2CC(=O)N(c3ccc(-c4nc5ccccc5o4)cc3)C2=O)c(C#N)c1C1CC1
InChIInChI=1S/C27H18N6O3S/c28-12-17-23(14-5-6-14)18(13-29)26(32-24(17)30)37-21-11-22(34)33(27(21)35)16-9-7-15(8-10-16)25-31-19-3-1-2-4-20(19)36-25/h1-4,7-10,14,21H,5-6,11H2,(H2,30,32)/t21-/m1/s1
InChIKeyQHKRSLXCSLRDGI-OAQYLSRUSA-N
XLogP4.52
TPSA149.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(3S)-3-[(6-amino-3,5-dicyano-4-cyclopropyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 92542079
2-amino-6-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-4-phenylpyridine-3,5-dicarbonitrile
CID 1230355
2-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile
CID 23997420
(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione
CID 1311200
2-amino-6-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile
CID 1022419
1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-benzylsulfanylpyrrolidine-2,5-dione
CID 2928312
2-amino-6-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-4-(furan-2-yl)pyridine-3,5-dicarbonitrile
CID 23916833
2-amino-4-cyclopropyl-6-[2,5-dioxo-1-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-3-yl]sulfanylpyridine-3,5-dicarbonitrile
CID 19057952
2-amino-6-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-phenylpyridine-3,5-dicarbonitrile
CID 19058492
2-amino-6-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-propan-2-ylpyridine-3,5-dicarbonitrile
CID 98749122
N-[4-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 23101363
[(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate
CID 100823418

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(3R)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-cyclopropylpyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-[(3R)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-cyclopropylpyridine-3,5-dicarbonitrile (CID 99129698) is 2-amino-6-[(3R)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-cyclopropylpyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-[(3R)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-cyclopropylpyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-[(3R)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-cyclopropylpyridine-3,5-dicarbonitrile is N#Cc1c(N)nc(S[C@@H]2CC(=O)N(c3ccc(-c4nc5ccccc5o4)cc3)C2=O)c(C#N)c1C1CC1.
What is the InChIKey of 2-amino-6-[(3R)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-cyclopropylpyridine-3,5-dicarbonitrile?
The InChIKey is QHKRSLXCSLRDGI-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H18N6O3S/c28-12-17-23(14-5-6-14)18(13-29)26(32-24(17)30)37-21-11-22(34)33(27(21)35)16-9-7-15(8-10-16)25-31-19-3-1-2-4-20(19)36-25/h1-4,7-10,14,21H,5-6,11H2,(H2,30,32)/t21-/m1/s1.
What are the key properties of 2-amino-6-[(3R)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-cyclopropylpyridine-3,5-dicarbonitrile?
2-amino-6-[(3R)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-cyclopropylpyridine-3,5-dicarbonitrile has a molecular weight of 506.55 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(3R)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-cyclopropylpyridine-3,5-dicarbonitrile is sourced from PubChem (CID 99129698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).