[(2S,5R)-1-[(5R,6S)-5-(4-chloro-2-phenylmethoxyphenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone

C40H44Cl2N6O3S — CID 87252808

About [(2S,5R)-1-[(5R,6S)-5-(4-chloro-2-phenylmethoxyphenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone

[(2S,5R)-1-[(5R,6S)-5-(4-chloro-2-phenylmethoxyphenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone (PubChem CID 87252808) has the molecular formula C40H44Cl2N6O3S and a molecular weight of 759.80 g/mol. Its IUPAC name is [(2S,5R)-1-[(5R,6S)-5-(4-chloro-2-phenylmethoxyphenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone.

Molecular Properties

• Compound Name: [(2S,5R)-1-[(5R,6S)-5-(4-chloro-2-phenylmethoxyphenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone
• PubChem CID: 87252808
• Molecular Formula: C40H44Cl2N6O3S
• Molecular Weight: 759.80 g/mol
• Exact Mass: 758.26
• IUPAC Name: [(2S,5R)-1-[(5R,6S)-5-(4-chloro-2-phenylmethoxyphenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone
• SMILES: CC(C)C1=C(C(=O)N2[C@H](C)CC[C@H]2C(=O)N2CCNC3(CC3)C2)SC2=N[C@@](C)(c3ccc(Cl)nc3)[C@@H](c3ccc(Cl)cc3OCc3ccccc3)N21
• InChI: InChI=1S/C40H44Cl2N6O3S/c1-24(2)33-34(37(50)47-25(3)10-14-30(47)36(49)46-19-18-44-40(23-46)16-17-40)52-38-45-39(4,27-11-15-32(42)43-21-27)35(48(33)38)29-13-12-28(41)20-31(29)51-22-26-8-6-5-7-9-26/h5-9,11-13,15,20-21,24-25,30,35,44H,10,14,16-19,22-23H2,1-4H3/t25-,30+,35-,39+/m1/s1
• InChIKey: XSWPWIVOZJXSSL-HRKAFPOXSA-N
• XLogP: 7.55
• TPSA: 90.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.80
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-1-[(5R,6S)-5-(4-chloro-2-phenylmethoxyphenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone?

The IUPAC name of [(2S,5R)-1-[(5R,6S)-5-(4-chloro-2-phenylmethoxyphenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone (CID 87252808) is [(2S,5R)-1-[(5R,6S)-5-(4-chloro-2-phenylmethoxyphenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone.

What is the SMILES notation for [(2S,5R)-1-[(5R,6S)-5-(4-chloro-2-phenylmethoxyphenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone?

The canonical SMILES for [(2S,5R)-1-[(5R,6S)-5-(4-chloro-2-phenylmethoxyphenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone is CC(C)C1=C(C(=O)N2[C@H](C)CC[C@H]2C(=O)N2CCNC3(CC3)C2)SC2=N[C@@](C)(c3ccc(Cl)nc3)[C@@H](c3ccc(Cl)cc3OCc3ccccc3)N21.

What is the InChIKey of [(2S,5R)-1-[(5R,6S)-5-(4-chloro-2-phenylmethoxyphenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone?

The InChIKey is XSWPWIVOZJXSSL-HRKAFPOXSA-N. The full InChI is InChI=1S/C40H44Cl2N6O3S/c1-24(2)33-34(37(50)47-25(3)10-14-30(47)36(49)46-19-18-44-40(23-46)16-17-40)52-38-45-39(4,27-11-15-32(42)43-21-27)35(48(33)38)29-13-12-28(41)20-31(29)51-22-26-8-6-5-7-9-26/h5-9,11-13,15,20-21,24-25,30,35,44H,10,14,16-19,22-23H2,1-4H3/t25-,30+,35-,39+/m1/s1.

What are the key properties of [(2S,5R)-1-[(5R,6S)-5-(4-chloro-2-phenylmethoxyphenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone?

[(2S,5R)-1-[(5R,6S)-5-(4-chloro-2-phenylmethoxyphenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone has a molecular weight of 759.80 g/mol, XLogP of 7.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-1-[(5R,6S)-5-(4-chloro-2-phenylmethoxyphenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone is sourced from PubChem (CID 87252808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).