(2R)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one

C24H26N4O4S — CID 25414674

IUPAC(2R)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
SMILESC[C@@H]1CN(C(=O)[C@@H](C)Sc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)C[C@H](C)O1
InChIInChI=1S/C24H26N4O4S/c1-15-12-27(13-16(2)32-15)23(29)17(3)33-24-26-25-22(28(24)19-7-5-4-6-8-19)18-9-10-20-21(11-18)31-14-30-20/h4-11,15-17H,12-14H2,1-3H3/t15-,16+,17-/m1/s1
InChIKeyYXVGQVREKQFYHW-IXDOHACOSA-N
MW466.56 g/mol
LogP3.78
Rot. Bonds5

About (2R)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one

(2R)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one (PubChem CID 25414674) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is (2R)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
PubChem CID25414674
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC Name(2R)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
SMILESC[C@@H]1CN(C(=O)[C@@H](C)Sc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)C[C@H](C)O1
InChIInChI=1S/C24H26N4O4S/c1-15-12-27(13-16(2)32-15)23(29)17(3)33-24-26-25-22(28(24)19-7-5-4-6-8-19)18-9-10-20-21(11-18)31-14-30-20/h4-11,15-17H,12-14H2,1-3H3/t15-,16+,17-/m1/s1
InChIKeyYXVGQVREKQFYHW-IXDOHACOSA-N
XLogP3.78
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 2529527
1-[(2R)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
CID 41208142
1-(3,5-dimethylpiperidin-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 112779825
(2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 25415001
2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide
CID 4819558
2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1217495
(3S,5S)-3-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
CID 40719367
(2S)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-2-phenylacetamide
CID 41084100
methyl 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3937254
2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 5126457
1-(azepan-1-yl)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3931610
2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 2086115

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one?
The IUPAC name of (2R)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one (CID 25414674) is (2R)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one.
What is the SMILES notation for (2R)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one?
The canonical SMILES for (2R)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one is C[C@@H]1CN(C(=O)[C@@H](C)Sc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)C[C@H](C)O1.
What is the InChIKey of (2R)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one?
The InChIKey is YXVGQVREKQFYHW-IXDOHACOSA-N. The full InChI is InChI=1S/C24H26N4O4S/c1-15-12-27(13-16(2)32-15)23(29)17(3)33-24-26-25-22(28(24)19-7-5-4-6-8-19)18-9-10-20-21(11-18)31-14-30-20/h4-11,15-17H,12-14H2,1-3H3/t15-,16+,17-/m1/s1.
What are the key properties of (2R)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one?
(2R)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one has a molecular weight of 466.56 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one is sourced from PubChem (CID 25414674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).