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

C33H38Cl2N6O2S — CID 88967188

About [(2S,5R)-1-[(5R,6S)-5-(3-chloro-4-methylphenyl)-6-(6-chloro-3-pyridinyl)-3-propan-2-yl-5,6-dihydroimidazo[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-(3-chloro-4-methylphenyl)-6-(6-chloro-3-pyridinyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone (PubChem CID 88967188) has the molecular formula C33H38Cl2N6O2S and a molecular weight of 653.68 g/mol. Its IUPAC name is [(2S,5R)-1-[(5R,6S)-5-(3-chloro-4-methylphenyl)-6-(6-chloro-3-pyridinyl)-3-propan-2-yl-5,6-dihydroimidazo[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-(3-chloro-4-methylphenyl)-6-(6-chloro-3-pyridinyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone
• PubChem CID: 88967188
• Molecular Formula: C33H38Cl2N6O2S
• Molecular Weight: 653.68 g/mol
• Exact Mass: 652.22
• IUPAC Name: [(2S,5R)-1-[(5R,6S)-5-(3-chloro-4-methylphenyl)-6-(6-chloro-3-pyridinyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone
• SMILES: Cc1ccc([C@@H]2[C@H](c3ccc(Cl)nc3)N=C3SC(C(=O)N4[C@H](C)CC[C@H]4C(=O)N4CCNC5(CC5)C4)=C(C(C)C)N32)cc1Cl
• InChI: InChI=1S/C33H38Cl2N6O2S/c1-18(2)27-29(31(43)40-20(4)6-9-24(40)30(42)39-14-13-37-33(17-39)11-12-33)44-32-38-26(22-8-10-25(35)36-16-22)28(41(27)32)21-7-5-19(3)23(34)15-21/h5,7-8,10,15-16,18,20,24,26,28,37H,6,9,11-14,17H2,1-4H3/t20-,24+,26+,28-/m1/s1
• InChIKey: ZWWUDGATGOSSPM-MOPOGTALSA-N
• XLogP: 6.11
• TPSA: 81.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.68
LogP ≤ 5	6.11
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-(3-chloro-4-methylphenyl)-6-(6-chloro-3-pyridinyl)-3-propan-2-yl-5,6-dihydroimidazo[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-(3-chloro-4-methylphenyl)-6-(6-chloro-3-pyridinyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone (CID 88967188) is [(2S,5R)-1-[(5R,6S)-5-(3-chloro-4-methylphenyl)-6-(6-chloro-3-pyridinyl)-3-propan-2-yl-5,6-dihydroimidazo[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-(3-chloro-4-methylphenyl)-6-(6-chloro-3-pyridinyl)-3-propan-2-yl-5,6-dihydroimidazo[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-(3-chloro-4-methylphenyl)-6-(6-chloro-3-pyridinyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone is Cc1ccc([C@@H]2[C@H](c3ccc(Cl)nc3)N=C3SC(C(=O)N4[C@H](C)CC[C@H]4C(=O)N4CCNC5(CC5)C4)=C(C(C)C)N32)cc1Cl.

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

The InChIKey is ZWWUDGATGOSSPM-MOPOGTALSA-N. The full InChI is InChI=1S/C33H38Cl2N6O2S/c1-18(2)27-29(31(43)40-20(4)6-9-24(40)30(42)39-14-13-37-33(17-39)11-12-33)44-32-38-26(22-8-10-25(35)36-16-22)28(41(27)32)21-7-5-19(3)23(34)15-21/h5,7-8,10,15-16,18,20,24,26,28,37H,6,9,11-14,17H2,1-4H3/t20-,24+,26+,28-/m1/s1.

What are the key properties of [(2S,5R)-1-[(5R,6S)-5-(3-chloro-4-methylphenyl)-6-(6-chloro-3-pyridinyl)-3-propan-2-yl-5,6-dihydroimidazo[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-(3-chloro-4-methylphenyl)-6-(6-chloro-3-pyridinyl)-3-propan-2-yl-5,6-dihydroimidazo[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 653.68 g/mol, XLogP of 6.11, 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-(3-chloro-4-methylphenyl)-6-(6-chloro-3-pyridinyl)-3-propan-2-yl-5,6-dihydroimidazo[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 88967188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).