(1S,7R)-3-[(3,4-dimethylphenyl)methyl]-N-methyl-4-oxo-N-(1,3-thiazol-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

About (1S,7R)-3-[(3,4-dimethylphenyl)methyl]-N-methyl-4-oxo-N-(1,3-thiazol-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

(1S,7R)-3-[(3,4-dimethylphenyl)methyl]-N-methyl-4-oxo-N-(1,3-thiazol-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 133124230) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is (1S,7R)-3-[(3,4-dimethylphenyl)methyl]-N-methyl-4-oxo-N-(1,3-thiazol-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name	(1S,7R)-3-[(3,4-dimethylphenyl)methyl]-N-methyl-4-oxo-N-(1,3-thiazol-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID	133124230
Molecular Formula	C23H25N3O3S
Molecular Weight	423.54 g/mol
Exact Mass	423.16
IUPAC Name	(1S,7R)-3-[(3,4-dimethylphenyl)methyl]-N-methyl-4-oxo-N-(1,3-thiazol-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILES	Cc1ccc(CN2C[C@@]34C=C[C@@H](O3)C(C(=O)N(C)Cc3nccs3)C4C2=O)cc1C
InChI	InChI=1S/C23H25N3O3S/c1-14-4-5-16(10-15(14)2)11-26-13-23-7-6-17(29-23)19(20(23)22(26)28)21(27)25(3)12-18-24-8-9-30-18/h4-10,17,19-20H,11-13H2,1-3H3/t17-,19?,20?,23-/m1/s1
InChIKey	OLJWALIDDYWOPE-AGTGTDPFSA-N
XLogP	2.70
TPSA	62.74 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.54
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,7R)-3-[(3,4-dimethylphenyl)methyl]-N-methyl-4-oxo-N-(1,3-thiazol-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The IUPAC name of (1S,7R)-3-[(3,4-dimethylphenyl)methyl]-N-methyl-4-oxo-N-(1,3-thiazol-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 133124230) is (1S,7R)-3-[(3,4-dimethylphenyl)methyl]-N-methyl-4-oxo-N-(1,3-thiazol-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

What is the SMILES notation for (1S,7R)-3-[(3,4-dimethylphenyl)methyl]-N-methyl-4-oxo-N-(1,3-thiazol-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The canonical SMILES for (1S,7R)-3-[(3,4-dimethylphenyl)methyl]-N-methyl-4-oxo-N-(1,3-thiazol-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is Cc1ccc(CN2C[C@@]34C=C[C@@H](O3)C(C(=O)N(C)Cc3nccs3)C4C2=O)cc1C.

What is the InChIKey of (1S,7R)-3-[(3,4-dimethylphenyl)methyl]-N-methyl-4-oxo-N-(1,3-thiazol-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The InChIKey is OLJWALIDDYWOPE-AGTGTDPFSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-14-4-5-16(10-15(14)2)11-26-13-23-7-6-17(29-23)19(20(23)22(26)28)21(27)25(3)12-18-24-8-9-30-18/h4-10,17,19-20H,11-13H2,1-3H3/t17-,19?,20?,23-/m1/s1.

What are the key properties of (1S,7R)-3-[(3,4-dimethylphenyl)methyl]-N-methyl-4-oxo-N-(1,3-thiazol-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

(1S,7R)-3-[(3,4-dimethylphenyl)methyl]-N-methyl-4-oxo-N-(1,3-thiazol-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 423.54 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,7R)-3-[(3,4-dimethylphenyl)methyl]-N-methyl-4-oxo-N-(1,3-thiazol-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 133124230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).