(3S,4R)-2-methyl-1-oxo-3-phenyl-N-(1,3-thiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide

C20H17N3O2S — CID 51718724

IUPAC(3S,4R)-2-methyl-1-oxo-3-phenyl-N-(1,3-thiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1C(=O)c2ccccc2[C@@H](C(=O)Nc2nccs2)[C@H]1c1ccccc1
InChIInChI=1S/C20H17N3O2S/c1-23-17(13-7-3-2-4-8-13)16(18(24)22-20-21-11-12-26-20)14-9-5-6-10-15(14)19(23)25/h2-12,16-17H,1H3,(H,21,22,24)/t16-,17-/m1/s1
InChIKeyPFGUWHMYQODTBY-IAGOWNOFSA-N
MW363.44 g/mol
LogP3.69
Rot. Bonds3

About (3S,4R)-2-methyl-1-oxo-3-phenyl-N-(1,3-thiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide

(3S,4R)-2-methyl-1-oxo-3-phenyl-N-(1,3-thiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 51718724) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is (3S,4R)-2-methyl-1-oxo-3-phenyl-N-(1,3-thiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4R)-2-methyl-1-oxo-3-phenyl-N-(1,3-thiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID51718724
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC Name(3S,4R)-2-methyl-1-oxo-3-phenyl-N-(1,3-thiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1C(=O)c2ccccc2[C@@H](C(=O)Nc2nccs2)[C@H]1c1ccccc1
InChIInChI=1S/C20H17N3O2S/c1-23-17(13-7-3-2-4-8-13)16(18(24)22-20-21-11-12-26-20)14-9-5-6-10-15(14)19(23)25/h2-12,16-17H,1H3,(H,21,22,24)/t16-,17-/m1/s1
InChIKeyPFGUWHMYQODTBY-IAGOWNOFSA-N
XLogP3.69
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-2-methyl-1-oxo-3-phenyl-N-(1,3-thiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3S,4R)-2-methyl-1-oxo-3-phenyl-N-(1,3-thiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide (CID 51718724) is (3S,4R)-2-methyl-1-oxo-3-phenyl-N-(1,3-thiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4R)-2-methyl-1-oxo-3-phenyl-N-(1,3-thiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3S,4R)-2-methyl-1-oxo-3-phenyl-N-(1,3-thiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide is CN1C(=O)c2ccccc2[C@@H](C(=O)Nc2nccs2)[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-2-methyl-1-oxo-3-phenyl-N-(1,3-thiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is PFGUWHMYQODTBY-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H17N3O2S/c1-23-17(13-7-3-2-4-8-13)16(18(24)22-20-21-11-12-26-20)14-9-5-6-10-15(14)19(23)25/h2-12,16-17H,1H3,(H,21,22,24)/t16-,17-/m1/s1.
What are the key properties of (3S,4R)-2-methyl-1-oxo-3-phenyl-N-(1,3-thiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide?
(3S,4R)-2-methyl-1-oxo-3-phenyl-N-(1,3-thiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 363.44 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-2-methyl-1-oxo-3-phenyl-N-(1,3-thiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 51718724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).