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

C22H27N3O2S — CID 71708709

IUPAC2-butyl-1-oxo-N-(1,3-thiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
SMILESCCCCN1C(=O)c2ccccc2C(C(=O)Nc2nccs2)C12CCCCC2
InChIInChI=1S/C22H27N3O2S/c1-2-3-14-25-20(27)17-10-6-5-9-16(17)18(22(25)11-7-4-8-12-22)19(26)24-21-23-13-15-28-21/h5-6,9-10,13,15,18H,2-4,7-8,11-12,14H2,1H3,(H,23,24,26)
InChIKeyBVEBBZSAMMMHRR-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.82
Rot. Bonds5

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

2-butyl-1-oxo-N-(1,3-thiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide (PubChem CID 71708709) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 2-butyl-1-oxo-N-(1,3-thiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide.

Molecular Properties

Compound Name2-butyl-1-oxo-N-(1,3-thiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
PubChem CID71708709
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name2-butyl-1-oxo-N-(1,3-thiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
SMILESCCCCN1C(=O)c2ccccc2C(C(=O)Nc2nccs2)C12CCCCC2
InChIInChI=1S/C22H27N3O2S/c1-2-3-14-25-20(27)17-10-6-5-9-16(17)18(22(25)11-7-4-8-12-22)19(26)24-21-23-13-15-28-21/h5-6,9-10,13,15,18H,2-4,7-8,11-12,14H2,1H3,(H,23,24,26)
InChIKeyBVEBBZSAMMMHRR-UHFFFAOYSA-N
XLogP4.82
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-oxo-N-(1,3-thiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
The IUPAC name of 2-butyl-1-oxo-N-(1,3-thiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide (CID 71708709) is 2-butyl-1-oxo-N-(1,3-thiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide.
What is the SMILES notation for 2-butyl-1-oxo-N-(1,3-thiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
The canonical SMILES for 2-butyl-1-oxo-N-(1,3-thiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide is CCCCN1C(=O)c2ccccc2C(C(=O)Nc2nccs2)C12CCCCC2.
What is the InChIKey of 2-butyl-1-oxo-N-(1,3-thiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
The InChIKey is BVEBBZSAMMMHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-2-3-14-25-20(27)17-10-6-5-9-16(17)18(22(25)11-7-4-8-12-22)19(26)24-21-23-13-15-28-21/h5-6,9-10,13,15,18H,2-4,7-8,11-12,14H2,1H3,(H,23,24,26).
What are the key properties of 2-butyl-1-oxo-N-(1,3-thiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
2-butyl-1-oxo-N-(1,3-thiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide has a molecular weight of 397.54 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-oxo-N-(1,3-thiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide is sourced from PubChem (CID 71708709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).