2-[(dimethylamino)methyl]-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1,3-thiazole-4-carboxamide

C15H23N3O3S — CID 91781655

About 2-[(dimethylamino)methyl]-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1,3-thiazole-4-carboxamide

2-[(dimethylamino)methyl]-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1,3-thiazole-4-carboxamide (PubChem CID 91781655) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(dimethylamino)methyl]-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 91781655
• Molecular Formula: C15H23N3O3S
• Molecular Weight: 325.43 g/mol
• Exact Mass: 325.15
• IUPAC Name: 2-[(dimethylamino)methyl]-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1,3-thiazole-4-carboxamide
• SMILES: COC[C@@H]1[C@H](NC(=O)c2csc(CN(C)C)n2)[C@@H]2CCO[C@H]12
• InChI: InChI=1S/C15H23N3O3S/c1-18(2)6-12-16-11(8-22-12)15(19)17-13-9-4-5-21-14(9)10(13)7-20-3/h8-10,13-14H,4-7H2,1-3H3,(H,17,19)/t9-,10+,13+,14-/m0/s1
• InChIKey: PYAPGHINWDDQPR-PJQZNRQZSA-N
• XLogP: 0.98
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	325.43
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[(dimethylamino)methyl]-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1,3-thiazole-4-carboxamide (CID 91781655) is 2-[(dimethylamino)methyl]-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[(dimethylamino)methyl]-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[(dimethylamino)methyl]-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1,3-thiazole-4-carboxamide is COC[C@@H]1[C@H](NC(=O)c2csc(CN(C)C)n2)[C@@H]2CCO[C@H]12.

What is the InChIKey of 2-[(dimethylamino)methyl]-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is PYAPGHINWDDQPR-PJQZNRQZSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-18(2)6-12-16-11(8-22-12)15(19)17-13-9-4-5-21-14(9)10(13)7-20-3/h8-10,13-14H,4-7H2,1-3H3,(H,17,19)/t9-,10+,13+,14-/m0/s1.

What are the key properties of 2-[(dimethylamino)methyl]-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1,3-thiazole-4-carboxamide?

2-[(dimethylamino)methyl]-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 325.43 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(dimethylamino)methyl]-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 91781655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).