(1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-(2-methyl-1,3-thiazole-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

C23H21N3O3S — CID 26349041

IUPAC(1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-(2-methyl-1,3-thiazole-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCOc1ccc(-c2ccccc2)cc1N1C(=O)[C@@H]2C[C@H]1CN2C(=O)c1csc(C)n1
InChIInChI=1S/C23H21N3O3S/c1-14-24-18(13-30-14)22(27)25-12-17-11-20(25)23(28)26(17)19-10-16(8-9-21(19)29-2)15-6-4-3-5-7-15/h3-10,13,17,20H,11-12H2,1-2H3/t17-,20-/m0/s1
InChIKeyMYANWGGKGDVDJD-PXNSSMCTSA-N
MW419.51 g/mol
LogP3.76
Rot. Bonds4

About (1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-(2-methyl-1,3-thiazole-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

(1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-(2-methyl-1,3-thiazole-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one (PubChem CID 26349041) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is (1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-(2-methyl-1,3-thiazole-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-(2-methyl-1,3-thiazole-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
PubChem CID26349041
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name(1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-(2-methyl-1,3-thiazole-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCOc1ccc(-c2ccccc2)cc1N1C(=O)[C@@H]2C[C@H]1CN2C(=O)c1csc(C)n1
InChIInChI=1S/C23H21N3O3S/c1-14-24-18(13-30-14)22(27)25-12-17-11-20(25)23(28)26(17)19-10-16(8-9-21(19)29-2)15-6-4-3-5-7-15/h3-10,13,17,20H,11-12H2,1-2H3/t17-,20-/m0/s1
InChIKeyMYANWGGKGDVDJD-PXNSSMCTSA-N
XLogP3.76
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-(2-methyl-1,3-thiazole-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-(2-methyl-1,3-thiazole-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-(2-methyl-1,3-thiazole-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one (CID 26349041) is (1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-(2-methyl-1,3-thiazole-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-(2-methyl-1,3-thiazole-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-(2-methyl-1,3-thiazole-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one is COc1ccc(-c2ccccc2)cc1N1C(=O)[C@@H]2C[C@H]1CN2C(=O)c1csc(C)n1.
What is the InChIKey of (1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-(2-methyl-1,3-thiazole-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
The InChIKey is MYANWGGKGDVDJD-PXNSSMCTSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-14-24-18(13-30-14)22(27)25-12-17-11-20(25)23(28)26(17)19-10-16(8-9-21(19)29-2)15-6-4-3-5-7-15/h3-10,13,17,20H,11-12H2,1-2H3/t17-,20-/m0/s1.
What are the key properties of (1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-(2-methyl-1,3-thiazole-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
(1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-(2-methyl-1,3-thiazole-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one has a molecular weight of 419.51 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-(2-methyl-1,3-thiazole-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 26349041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).