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

C24H26BrN3O2S — CID 67495450

About (1S,2R,3R,4R)-N-(4-bromophenyl)-3-[[[2-(2,5-dimethyl-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-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]amino]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide (PubChem CID 67495450) has the molecular formula C24H26BrN3O2S and a molecular weight of 500.46 g/mol. Its IUPAC name is (1S,2R,3R,4R)-N-(4-bromophenyl)-3-[[[2-(2,5-dimethyl-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-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]amino]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
• PubChem CID: 67495450
• Molecular Formula: C24H26BrN3O2S
• Molecular Weight: 500.46 g/mol
• Exact Mass: 499.09
• IUPAC Name: (1S,2R,3R,4R)-N-(4-bromophenyl)-3-[[[2-(2,5-dimethyl-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)c(C)s1
• InChI: InChI=1S/C24H26BrN3O2S/c1-13-20(27-14(2)31-13)11-21(29)26-12-17-18-7-8-19(24(18)9-10-24)22(17)23(30)28-16-5-3-15(25)4-6-16/h3-8,17-19,22H,9-12H2,1-2H3,(H,26,29)(H,28,30)/t17-,18-,19+,22+/m1/s1
• InChIKey: ZEBDHWJXZZUPDE-IWQHBPENSA-N
• XLogP: 4.65
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.46
LogP ≤ 5	4.65
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-(2,5-dimethyl-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-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]amino]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide (CID 67495450) is (1S,2R,3R,4R)-N-(4-bromophenyl)-3-[[[2-(2,5-dimethyl-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-(2,5-dimethyl-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-(2,5-dimethyl-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)c(C)s1.

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

The InChIKey is ZEBDHWJXZZUPDE-IWQHBPENSA-N. The full InChI is InChI=1S/C24H26BrN3O2S/c1-13-20(27-14(2)31-13)11-21(29)26-12-17-18-7-8-19(24(18)9-10-24)22(17)23(30)28-16-5-3-15(25)4-6-16/h3-8,17-19,22H,9-12H2,1-2H3,(H,26,29)(H,28,30)/t17-,18-,19+,22+/m1/s1.

What are the key properties of (1S,2R,3R,4R)-N-(4-bromophenyl)-3-[[[2-(2,5-dimethyl-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-(2,5-dimethyl-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 500.46 g/mol, XLogP of 4.65, 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-(2,5-dimethyl-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 67495450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).