(1S,2R,3R,4R)-N-(4-bromophenyl)-3-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide

C23H24BrN3O2S — CID 67496417

About (1S,2R,3R,4R)-N-(4-bromophenyl)-3-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide

(1S,2R,3R,4R)-N-(4-bromophenyl)-3-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide (PubChem CID 67496417) has the molecular formula C23H24BrN3O2S and a molecular weight of 486.44 g/mol. Its IUPAC name is (1S,2R,3R,4R)-N-(4-bromophenyl)-3-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide.

Molecular Properties

• Compound Name: (1S,2R,3R,4R)-N-(4-bromophenyl)-3-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
• PubChem CID: 67496417
• Molecular Formula: C23H24BrN3O2S
• Molecular Weight: 486.44 g/mol
• Exact Mass: 485.08
• IUPAC Name: (1S,2R,3R,4R)-N-(4-bromophenyl)-3-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
• SMILES: Cc1nc(CC(=O)NC[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)cs1
• InChI: InChI=1S/C23H24BrN3O2S/c1-13-26-16(12-30-13)10-20(28)25-11-17-18-6-7-19(23(18)8-9-23)21(17)22(29)27-15-4-2-14(24)3-5-15/h2-7,12,17-19,21H,8-11H2,1H3,(H,25,28)(H,27,29)/t17-,18-,19+,21+/m1/s1
• InChIKey: GMDRVBFTYMHGAI-BNDYYXHWSA-N
• XLogP: 4.34
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.44
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-N-(4-bromophenyl)-3-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide?

The IUPAC name of (1S,2R,3R,4R)-N-(4-bromophenyl)-3-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide (CID 67496417) is (1S,2R,3R,4R)-N-(4-bromophenyl)-3-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide.

What is the SMILES notation for (1S,2R,3R,4R)-N-(4-bromophenyl)-3-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide?

The canonical SMILES for (1S,2R,3R,4R)-N-(4-bromophenyl)-3-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide is Cc1nc(CC(=O)NC[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)cs1.

What is the InChIKey of (1S,2R,3R,4R)-N-(4-bromophenyl)-3-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide?

The InChIKey is GMDRVBFTYMHGAI-BNDYYXHWSA-N. The full InChI is InChI=1S/C23H24BrN3O2S/c1-13-26-16(12-30-13)10-20(28)25-11-17-18-6-7-19(23(18)8-9-23)21(17)22(29)27-15-4-2-14(24)3-5-15/h2-7,12,17-19,21H,8-11H2,1H3,(H,25,28)(H,27,29)/t17-,18-,19+,21+/m1/s1.

What are the key properties of (1S,2R,3R,4R)-N-(4-bromophenyl)-3-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide?

(1S,2R,3R,4R)-N-(4-bromophenyl)-3-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide has a molecular weight of 486.44 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3R,4R)-N-(4-bromophenyl)-3-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide is sourced from PubChem (CID 67496417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).