(1R,2R,3R,4S)-3-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide

C28H33ClN4O2S — CID 87421997

About (1R,2R,3R,4S)-3-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide

(1R,2R,3R,4S)-3-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 87421997) has the molecular formula C28H33ClN4O2S and a molecular weight of 525.12 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide.

Molecular Properties

• Compound Name: (1R,2R,3R,4S)-3-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
• PubChem CID: 87421997
• Molecular Formula: C28H33ClN4O2S
• Molecular Weight: 525.12 g/mol
• Exact Mass: 524.20
• IUPAC Name: (1R,2R,3R,4S)-3-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
• SMILES: O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)[C@@H]2C=C[C@H]1C21CC1
• InChI: InChI=1S/C28H33ClN4O2S/c29-19-7-5-18(6-8-19)22-17-36-27(31-22)32-26(35)24-21-10-9-20(28(21)11-12-28)23(24)25(34)30-13-1-2-14-33-15-3-4-16-33/h5-10,17,20-21,23-24H,1-4,11-16H2,(H,30,34)(H,31,32,35)/t20-,21+,23-,24-/m1/s1
• InChIKey: BTXHVXZYPFMNGF-CBJLPSGESA-N
• XLogP: 5.22
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.12
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-3-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?

The IUPAC name of (1R,2R,3R,4S)-3-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (CID 87421997) is (1R,2R,3R,4S)-3-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide.

What is the SMILES notation for (1R,2R,3R,4S)-3-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?

The canonical SMILES for (1R,2R,3R,4S)-3-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)[C@@H]2C=C[C@H]1C21CC1.

What is the InChIKey of (1R,2R,3R,4S)-3-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?

The InChIKey is BTXHVXZYPFMNGF-CBJLPSGESA-N. The full InChI is InChI=1S/C28H33ClN4O2S/c29-19-7-5-18(6-8-19)22-17-36-27(31-22)32-26(35)24-21-10-9-20(28(21)11-12-28)23(24)25(34)30-13-1-2-14-33-15-3-4-16-33/h5-10,17,20-21,23-24H,1-4,11-16H2,(H,30,34)(H,31,32,35)/t20-,21+,23-,24-/m1/s1.

What are the key properties of (1R,2R,3R,4S)-3-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?

(1R,2R,3R,4S)-3-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide has a molecular weight of 525.12 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3R,4S)-3-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is sourced from PubChem (CID 87421997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).