[5-[(3-hydroxyazetidin-1-yl)methyl]-1,3-thiazol-2-yl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone

C22H21N3O2S — CID 164620697

IUPAC[5-[(3-hydroxyazetidin-1-yl)methyl]-1,3-thiazol-2-yl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone
SMILESO=C(c1ncc(CN2CC(O)C2)s1)N1CCc2c(-c3ccccc3)cccc21
InChIInChI=1S/C22H21N3O2S/c26-16-12-24(13-16)14-17-11-23-21(28-17)22(27)25-10-9-19-18(7-4-8-20(19)25)15-5-2-1-3-6-15/h1-8,11,16,26H,9-10,12-14H2
InChIKeyVOVNJVWJWJEAQL-UHFFFAOYSA-N
MW391.50 g/mol
LogP3.19
Rot. Bonds4

About [5-[(3-hydroxyazetidin-1-yl)methyl]-1,3-thiazol-2-yl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone

[5-[(3-hydroxyazetidin-1-yl)methyl]-1,3-thiazol-2-yl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone (PubChem CID 164620697) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is [5-[(3-hydroxyazetidin-1-yl)methyl]-1,3-thiazol-2-yl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone.

Molecular Properties

Compound Name[5-[(3-hydroxyazetidin-1-yl)methyl]-1,3-thiazol-2-yl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone
PubChem CID164620697
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name[5-[(3-hydroxyazetidin-1-yl)methyl]-1,3-thiazol-2-yl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone
SMILESO=C(c1ncc(CN2CC(O)C2)s1)N1CCc2c(-c3ccccc3)cccc21
InChIInChI=1S/C22H21N3O2S/c26-16-12-24(13-16)14-17-11-23-21(28-17)22(27)25-10-9-19-18(7-4-8-20(19)25)15-5-2-1-3-6-15/h1-8,11,16,26H,9-10,12-14H2
InChIKeyVOVNJVWJWJEAQL-UHFFFAOYSA-N
XLogP3.19
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[[2-(4-phenyl-2,3-dihydroindole-1-carbonyl)-1,3-thiazol-5-yl]methylamino]ethyl]acetamide
CID 164609187
(2S)-1-[[2-(4-phenyl-2,3-dihydroindole-1-carbonyl)-1,3-thiazol-5-yl]methyl]piperidine-2-carboxylic acid
CID 164610990
2-[[2-(4-Phenyl-2,3-dihydroindole-1-carbonyl)-1,3-thiazol-5-yl]methylamino]ethanesulfonamide
CID 164614851
N-[2-[[2-(4-phenyl-2,3-dihydroindole-1-carbonyl)-1,3-thiazol-5-yl]methylamino]ethyl]methanesulfonamide
CID 164625393
[2-[(2-Hydroxyethylamino)methyl]-1,3-thiazol-5-yl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone
CID 164608948
[5-[(2-Hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone
CID 164610067
(2S)-1-[[2-(4-phenyl-2,3-dihydroindole-1-carbonyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 164610615
[5-[[(4-Hydroxycyclohexyl)amino]methyl]-1,3-thiazol-2-yl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone
CID 164620462
[5-[(2-Methoxyethylamino)methyl]-1,3-thiazol-2-yl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone
CID 164621587
[5-[(Oxan-4-ylamino)methyl]-1,3-thiazol-2-yl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone
CID 164621739
[5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-[4-(1H-indol-4-yl)-2,3-dihydroindol-1-yl]methanone
CID 164626202
(2R)-1-[[2-(4-phenyl-2,3-dihydroindole-1-carbonyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 164619263

Frequently Asked Questions

What is the IUPAC name of [5-[(3-hydroxyazetidin-1-yl)methyl]-1,3-thiazol-2-yl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone?
The IUPAC name of [5-[(3-hydroxyazetidin-1-yl)methyl]-1,3-thiazol-2-yl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone (CID 164620697) is [5-[(3-hydroxyazetidin-1-yl)methyl]-1,3-thiazol-2-yl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone.
What is the SMILES notation for [5-[(3-hydroxyazetidin-1-yl)methyl]-1,3-thiazol-2-yl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone?
The canonical SMILES for [5-[(3-hydroxyazetidin-1-yl)methyl]-1,3-thiazol-2-yl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone is O=C(c1ncc(CN2CC(O)C2)s1)N1CCc2c(-c3ccccc3)cccc21.
What is the InChIKey of [5-[(3-hydroxyazetidin-1-yl)methyl]-1,3-thiazol-2-yl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone?
The InChIKey is VOVNJVWJWJEAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c26-16-12-24(13-16)14-17-11-23-21(28-17)22(27)25-10-9-19-18(7-4-8-20(19)25)15-5-2-1-3-6-15/h1-8,11,16,26H,9-10,12-14H2.
What are the key properties of [5-[(3-hydroxyazetidin-1-yl)methyl]-1,3-thiazol-2-yl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone?
[5-[(3-hydroxyazetidin-1-yl)methyl]-1,3-thiazol-2-yl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone has a molecular weight of 391.50 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3-hydroxyazetidin-1-yl)methyl]-1,3-thiazol-2-yl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone is sourced from PubChem (CID 164620697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).