2-benzyl-1-oxo-N-(1,3-thiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide

C24H23N3O2S — CID 42651383

IUPAC2-benzyl-1-oxo-N-(1,3-thiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
SMILESO=C(Nc1nccs1)C1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCC2
InChIInChI=1S/C24H23N3O2S/c28-21(26-23-25-14-15-30-23)20-18-10-4-5-11-19(18)22(29)27(24(20)12-6-7-13-24)16-17-8-2-1-3-9-17/h1-5,8-11,14-15,20H,6-7,12-13,16H2,(H,25,26,28)
InChIKeyKFTDDMIUNOEZNX-UHFFFAOYSA-N
MW417.53 g/mol
LogP4.83
Rot. Bonds4

About 2-benzyl-1-oxo-N-(1,3-thiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide

2-benzyl-1-oxo-N-(1,3-thiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide (PubChem CID 42651383) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-benzyl-1-oxo-N-(1,3-thiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide.

Molecular Properties

Compound Name2-benzyl-1-oxo-N-(1,3-thiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
PubChem CID42651383
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Name2-benzyl-1-oxo-N-(1,3-thiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
SMILESO=C(Nc1nccs1)C1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCC2
InChIInChI=1S/C24H23N3O2S/c28-21(26-23-25-14-15-30-23)20-18-10-4-5-11-19(18)22(29)27(24(20)12-6-7-13-24)16-17-8-2-1-3-9-17/h1-5,8-11,14-15,20H,6-7,12-13,16H2,(H,25,26,28)
InChIKeyKFTDDMIUNOEZNX-UHFFFAOYSA-N
XLogP4.83
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-oxo-N-(1,3-thiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
The IUPAC name of 2-benzyl-1-oxo-N-(1,3-thiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide (CID 42651383) is 2-benzyl-1-oxo-N-(1,3-thiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide.
What is the SMILES notation for 2-benzyl-1-oxo-N-(1,3-thiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
The canonical SMILES for 2-benzyl-1-oxo-N-(1,3-thiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide is O=C(Nc1nccs1)C1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCC2.
What is the InChIKey of 2-benzyl-1-oxo-N-(1,3-thiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
The InChIKey is KFTDDMIUNOEZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S/c28-21(26-23-25-14-15-30-23)20-18-10-4-5-11-19(18)22(29)27(24(20)12-6-7-13-24)16-17-8-2-1-3-9-17/h1-5,8-11,14-15,20H,6-7,12-13,16H2,(H,25,26,28).
What are the key properties of 2-benzyl-1-oxo-N-(1,3-thiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
2-benzyl-1-oxo-N-(1,3-thiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide has a molecular weight of 417.53 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-oxo-N-(1,3-thiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide is sourced from PubChem (CID 42651383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).