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

C24H23N3O2S — CID 29133313

IUPAC(4S)-1-oxo-2-phenyl-N-(1,3-thiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
SMILESO=C(Nc1nccs1)[C@H]1c2ccccc2C(=O)N(c2ccccc2)C12CCCCC2
InChIInChI=1S/C24H23N3O2S/c28-21(26-23-25-15-16-30-23)20-18-11-5-6-12-19(18)22(29)27(17-9-3-1-4-10-17)24(20)13-7-2-8-14-24/h1,3-6,9-12,15-16,20H,2,7-8,13-14H2,(H,25,26,28)/t20-/m1/s1
InChIKeyLZSSCUAXHVJBPH-HXUWFJFHSA-N
MW417.53 g/mol
LogP5.23
Rot. Bonds3

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

(4S)-1-oxo-2-phenyl-N-(1,3-thiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide (PubChem CID 29133313) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is (4S)-1-oxo-2-phenyl-N-(1,3-thiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide.

Molecular Properties

Compound Name(4S)-1-oxo-2-phenyl-N-(1,3-thiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
PubChem CID29133313
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Name(4S)-1-oxo-2-phenyl-N-(1,3-thiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
SMILESO=C(Nc1nccs1)[C@H]1c2ccccc2C(=O)N(c2ccccc2)C12CCCCC2
InChIInChI=1S/C24H23N3O2S/c28-21(26-23-25-15-16-30-23)20-18-11-5-6-12-19(18)22(29)27(17-9-3-1-4-10-17)24(20)13-7-2-8-14-24/h1,3-6,9-12,15-16,20H,2,7-8,13-14H2,(H,25,26,28)/t20-/m1/s1
InChIKeyLZSSCUAXHVJBPH-HXUWFJFHSA-N
XLogP5.23
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-oxo-2-phenyl-N-(1,3-thiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
The IUPAC name of (4S)-1-oxo-2-phenyl-N-(1,3-thiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide (CID 29133313) is (4S)-1-oxo-2-phenyl-N-(1,3-thiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide.
What is the SMILES notation for (4S)-1-oxo-2-phenyl-N-(1,3-thiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
The canonical SMILES for (4S)-1-oxo-2-phenyl-N-(1,3-thiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide is O=C(Nc1nccs1)[C@H]1c2ccccc2C(=O)N(c2ccccc2)C12CCCCC2.
What is the InChIKey of (4S)-1-oxo-2-phenyl-N-(1,3-thiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
The InChIKey is LZSSCUAXHVJBPH-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H23N3O2S/c28-21(26-23-25-15-16-30-23)20-18-11-5-6-12-19(18)22(29)27(17-9-3-1-4-10-17)24(20)13-7-2-8-14-24/h1,3-6,9-12,15-16,20H,2,7-8,13-14H2,(H,25,26,28)/t20-/m1/s1.
What are the key properties of (4S)-1-oxo-2-phenyl-N-(1,3-thiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
(4S)-1-oxo-2-phenyl-N-(1,3-thiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide has a molecular weight of 417.53 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-oxo-2-phenyl-N-(1,3-thiazol-2-yl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide is sourced from PubChem (CID 29133313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).