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

C34H40Cl2N6O2S — CID 87252728

About [(2S,5R)-1-[(5R,6S)-5-(4-chloro-2-methylphenyl)-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-methylphenyl)-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 87252728) has the molecular formula C34H40Cl2N6O2S and a molecular weight of 667.71 g/mol. Its IUPAC name is [(2S,5R)-1-[(5R,6S)-5-(4-chloro-2-methylphenyl)-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-methylphenyl)-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: 87252728
• Molecular Formula: C34H40Cl2N6O2S
• Molecular Weight: 667.71 g/mol
• Exact Mass: 666.23
• IUPAC Name: [(2S,5R)-1-[(5R,6S)-5-(4-chloro-2-methylphenyl)-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: Cc1cc(Cl)ccc1[C@H]1N2C(=N[C@@]1(C)c1ccc(Cl)nc1)SC(C(=O)N1[C@H](C)CC[C@H]1C(=O)N1CCNC3(CC3)C1)=C2C(C)C
• InChI: InChI=1S/C34H40Cl2N6O2S/c1-19(2)27-28(31(44)41-21(4)6-10-25(41)30(43)40-15-14-38-34(18-40)12-13-34)45-32-39-33(5,22-7-11-26(36)37-17-22)29(42(27)32)24-9-8-23(35)16-20(24)3/h7-9,11,16-17,19,21,25,29,38H,6,10,12-15,18H2,1-5H3/t21-,25+,29-,33+/m1/s1
• InChIKey: UXQWSOVMEKGNNU-YZIQIEPMSA-N
• XLogP: 6.28
• TPSA: 81.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.71
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-methylphenyl)-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-methylphenyl)-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 87252728) is [(2S,5R)-1-[(5R,6S)-5-(4-chloro-2-methylphenyl)-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-methylphenyl)-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-methylphenyl)-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 Cc1cc(Cl)ccc1[C@H]1N2C(=N[C@@]1(C)c1ccc(Cl)nc1)SC(C(=O)N1[C@H](C)CC[C@H]1C(=O)N1CCNC3(CC3)C1)=C2C(C)C.

What is the InChIKey of [(2S,5R)-1-[(5R,6S)-5-(4-chloro-2-methylphenyl)-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 UXQWSOVMEKGNNU-YZIQIEPMSA-N. The full InChI is InChI=1S/C34H40Cl2N6O2S/c1-19(2)27-28(31(44)41-21(4)6-10-25(41)30(43)40-15-14-38-34(18-40)12-13-34)45-32-39-33(5,22-7-11-26(36)37-17-22)29(42(27)32)24-9-8-23(35)16-20(24)3/h7-9,11,16-17,19,21,25,29,38H,6,10,12-15,18H2,1-5H3/t21-,25+,29-,33+/m1/s1.

What are the key properties of [(2S,5R)-1-[(5R,6S)-5-(4-chloro-2-methylphenyl)-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-methylphenyl)-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 667.71 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-1-[(5R,6S)-5-(4-chloro-2-methylphenyl)-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 87252728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).