N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide

C22H27N3O3S — CID 51043156

IUPACN-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)Nc2nc(C)c(C)s2)C12CCCC2
InChIInChI=1S/C22H27N3O3S/c1-14-15(2)29-21(23-14)24-19(26)18-16-8-4-5-9-17(16)20(27)25(12-13-28-3)22(18)10-6-7-11-22/h4-5,8-9,18H,6-7,10-13H2,1-3H3,(H,23,24,26)
InChIKeyGEWIKFSEQFZMOP-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.90
Rot. Bonds5

About N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide

N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide (PubChem CID 51043156) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
PubChem CID51043156
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)Nc2nc(C)c(C)s2)C12CCCC2
InChIInChI=1S/C22H27N3O3S/c1-14-15(2)29-21(23-14)24-19(26)18-16-8-4-5-9-17(16)20(27)25(12-13-28-3)22(18)10-6-7-11-22/h4-5,8-9,18H,6-7,10-13H2,1-3H3,(H,23,24,26)
InChIKeyGEWIKFSEQFZMOP-UHFFFAOYSA-N
XLogP3.90
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
The IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide (CID 51043156) is N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide.
What is the SMILES notation for N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
The canonical SMILES for N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide is COCCN1C(=O)c2ccccc2C(C(=O)Nc2nc(C)c(C)s2)C12CCCC2.
What is the InChIKey of N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
The InChIKey is GEWIKFSEQFZMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-14-15(2)29-21(23-14)24-19(26)18-16-8-4-5-9-17(16)20(27)25(12-13-28-3)22(18)10-6-7-11-22/h4-5,8-9,18H,6-7,10-13H2,1-3H3,(H,23,24,26).
What are the key properties of N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide has a molecular weight of 413.54 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide is sourced from PubChem (CID 51043156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).