[(2S,5R)-1-[(5R,6S)-5-(4-chloro-3-hydroxyphenyl)-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

C33H38Cl2N6O3S — CID 87252747

About [(2S,5R)-1-[(5R,6S)-5-(4-chloro-3-hydroxyphenyl)-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-3-hydroxyphenyl)-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 87252747) has the molecular formula C33H38Cl2N6O3S and a molecular weight of 669.68 g/mol. Its IUPAC name is [(2S,5R)-1-[(5R,6S)-5-(4-chloro-3-hydroxyphenyl)-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-3-hydroxyphenyl)-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: 87252747
• Molecular Formula: C33H38Cl2N6O3S
• Molecular Weight: 669.68 g/mol
• Exact Mass: 668.21
• IUPAC Name: [(2S,5R)-1-[(5R,6S)-5-(4-chloro-3-hydroxyphenyl)-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)c(O)c3)N21
• InChI: InChI=1S/C33H38Cl2N6O3S/c1-18(2)26-27(30(44)40-19(3)5-9-23(40)29(43)39-14-13-37-33(17-39)11-12-33)45-31-38-32(4,21-7-10-25(35)36-16-21)28(41(26)31)20-6-8-22(34)24(42)15-20/h6-8,10,15-16,18-19,23,28,37,42H,5,9,11-14,17H2,1-4H3/t19-,23+,28-,32+/m1/s1
• InChIKey: NPQGRPKBEOTNBZ-LBKOOQFSSA-N
• XLogP: 5.68
• TPSA: 101.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.68
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
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-3-hydroxyphenyl)-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-3-hydroxyphenyl)-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 87252747) is [(2S,5R)-1-[(5R,6S)-5-(4-chloro-3-hydroxyphenyl)-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-3-hydroxyphenyl)-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-3-hydroxyphenyl)-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)c(O)c3)N21.

What is the InChIKey of [(2S,5R)-1-[(5R,6S)-5-(4-chloro-3-hydroxyphenyl)-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 NPQGRPKBEOTNBZ-LBKOOQFSSA-N. The full InChI is InChI=1S/C33H38Cl2N6O3S/c1-18(2)26-27(30(44)40-19(3)5-9-23(40)29(43)39-14-13-37-33(17-39)11-12-33)45-31-38-32(4,21-7-10-25(35)36-16-21)28(41(26)31)20-6-8-22(34)24(42)15-20/h6-8,10,15-16,18-19,23,28,37,42H,5,9,11-14,17H2,1-4H3/t19-,23+,28-,32+/m1/s1.

What are the key properties of [(2S,5R)-1-[(5R,6S)-5-(4-chloro-3-hydroxyphenyl)-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-3-hydroxyphenyl)-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 669.68 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 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-3-hydroxyphenyl)-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 87252747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).