(1S,2R,4R)-7-(2,5-dimethylfuran-3-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-N-(thiophen-3-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

C23H25N3O3S2 — CID 135119305

About (1S,2R,4R)-7-(2,5-dimethylfuran-3-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-N-(thiophen-3-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

(1S,2R,4R)-7-(2,5-dimethylfuran-3-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-N-(thiophen-3-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 135119305) has the molecular formula C23H25N3O3S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is (1S,2R,4R)-7-(2,5-dimethylfuran-3-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-N-(thiophen-3-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

• Compound Name: (1S,2R,4R)-7-(2,5-dimethylfuran-3-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-N-(thiophen-3-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
• PubChem CID: 135119305
• Molecular Formula: C23H25N3O3S2
• Molecular Weight: 455.61 g/mol
• Exact Mass: 455.13
• IUPAC Name: (1S,2R,4R)-7-(2,5-dimethylfuran-3-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-N-(thiophen-3-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
• SMILES: Cc1cc(C(=O)N2[C@@H]3CC[C@H]2[C@@](Cc2cscn2)(C(=O)NCc2ccsc2)C3)c(C)o1
• InChI: InChI=1S/C23H25N3O3S2/c1-14-7-19(15(2)29-14)21(27)26-18-3-4-20(26)23(9-18,8-17-12-31-13-25-17)22(28)24-10-16-5-6-30-11-16/h5-7,11-13,18,20H,3-4,8-10H2,1-2H3,(H,24,28)/t18-,20+,23+/m1/s1
• InChIKey: RNCSYANCXGBYAE-RFWXGWTQSA-N
• XLogP: 4.34
• TPSA: 75.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.61
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-7-(2,5-dimethylfuran-3-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-N-(thiophen-3-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?

The IUPAC name of (1S,2R,4R)-7-(2,5-dimethylfuran-3-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-N-(thiophen-3-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide (CID 135119305) is (1S,2R,4R)-7-(2,5-dimethylfuran-3-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-N-(thiophen-3-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide.

What is the SMILES notation for (1S,2R,4R)-7-(2,5-dimethylfuran-3-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-N-(thiophen-3-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?

The canonical SMILES for (1S,2R,4R)-7-(2,5-dimethylfuran-3-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-N-(thiophen-3-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is Cc1cc(C(=O)N2[C@@H]3CC[C@H]2[C@@](Cc2cscn2)(C(=O)NCc2ccsc2)C3)c(C)o1.

What is the InChIKey of (1S,2R,4R)-7-(2,5-dimethylfuran-3-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-N-(thiophen-3-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?

The InChIKey is RNCSYANCXGBYAE-RFWXGWTQSA-N. The full InChI is InChI=1S/C23H25N3O3S2/c1-14-7-19(15(2)29-14)21(27)26-18-3-4-20(26)23(9-18,8-17-12-31-13-25-17)22(28)24-10-16-5-6-30-11-16/h5-7,11-13,18,20H,3-4,8-10H2,1-2H3,(H,24,28)/t18-,20+,23+/m1/s1.

What are the key properties of (1S,2R,4R)-7-(2,5-dimethylfuran-3-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-N-(thiophen-3-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?

(1S,2R,4R)-7-(2,5-dimethylfuran-3-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-N-(thiophen-3-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 455.61 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4R)-7-(2,5-dimethylfuran-3-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-N-(thiophen-3-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 135119305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).