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

C21H21N3O2S — CID 164610067

IUPAC[5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone
SMILESO=C(c1ncc(CNCCO)s1)N1CCc2c(-c3ccccc3)cccc21
InChIInChI=1S/C21H21N3O2S/c25-12-10-22-13-16-14-23-20(27-16)21(26)24-11-9-18-17(7-4-8-19(18)24)15-5-2-1-3-6-15/h1-8,14,22,25H,9-13H2
InChIKeyITJVUXRCRIWUBZ-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.09
Rot. Bonds6

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

[5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone (PubChem CID 164610067) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is [5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone.

Molecular Properties

Compound Name[5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone
PubChem CID164610067
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name[5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone
SMILESO=C(c1ncc(CNCCO)s1)N1CCc2c(-c3ccccc3)cccc21
InChIInChI=1S/C21H21N3O2S/c25-12-10-22-13-16-14-23-20(27-16)21(26)24-11-9-18-17(7-4-8-19(18)24)15-5-2-1-3-6-15/h1-8,14,22,25H,9-13H2
InChIKeyITJVUXRCRIWUBZ-UHFFFAOYSA-N
XLogP3.09
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone?
The IUPAC name of [5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone (CID 164610067) is [5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone.
What is the SMILES notation for [5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone?
The canonical SMILES for [5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone is O=C(c1ncc(CNCCO)s1)N1CCc2c(-c3ccccc3)cccc21.
What is the InChIKey of [5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone?
The InChIKey is ITJVUXRCRIWUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c25-12-10-22-13-16-14-23-20(27-16)21(26)24-11-9-18-17(7-4-8-19(18)24)15-5-2-1-3-6-15/h1-8,14,22,25H,9-13H2.
What are the key properties of [5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone?
[5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone has a molecular weight of 379.49 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone is sourced from PubChem (CID 164610067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).