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

C35H41ClFN5O3S — CID 67058457

About [(2S,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-methoxyphenyl)-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-fluorophenyl)-6-(4-methoxyphenyl)-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 67058457) has the molecular formula C35H41ClFN5O3S and a molecular weight of 666.26 g/mol. Its IUPAC name is [(2S,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-methoxyphenyl)-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-fluorophenyl)-6-(4-methoxyphenyl)-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: 67058457
• Molecular Formula: C35H41ClFN5O3S
• Molecular Weight: 666.26 g/mol
• Exact Mass: 665.26
• IUPAC Name: [(2S,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-methoxyphenyl)-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: COc1ccc([C@]2(C)N=C3SC(C(=O)N4[C@H](C)CC[C@H]4C(=O)N4CCNC5(CC5)C4)=C(C(C)C)N3[C@@H]2c2ccc(Cl)c(F)c2)cc1
• InChI: InChI=1S/C35H41ClFN5O3S/c1-20(2)28-29(32(44)41-21(3)6-13-27(41)31(43)40-17-16-38-35(19-40)14-15-35)46-33-39-34(4,23-8-10-24(45-5)11-9-23)30(42(28)33)22-7-12-25(36)26(37)18-22/h7-12,18,20-21,27,30,38H,6,13-17,19H2,1-5H3/t21-,27+,30-,34+/m1/s1
• InChIKey: UCGPLTUFQYKNSO-HFRBSYHASA-N
• XLogP: 6.07
• TPSA: 77.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.26
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-methoxyphenyl)-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-fluorophenyl)-6-(4-methoxyphenyl)-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 67058457) is [(2S,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-methoxyphenyl)-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-fluorophenyl)-6-(4-methoxyphenyl)-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-fluorophenyl)-6-(4-methoxyphenyl)-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 COc1ccc([C@]2(C)N=C3SC(C(=O)N4[C@H](C)CC[C@H]4C(=O)N4CCNC5(CC5)C4)=C(C(C)C)N3[C@@H]2c2ccc(Cl)c(F)c2)cc1.

What is the InChIKey of [(2S,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-methoxyphenyl)-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 UCGPLTUFQYKNSO-HFRBSYHASA-N. The full InChI is InChI=1S/C35H41ClFN5O3S/c1-20(2)28-29(32(44)41-21(3)6-13-27(41)31(43)40-17-16-38-35(19-40)14-15-35)46-33-39-34(4,23-8-10-24(45-5)11-9-23)30(42(28)33)22-7-12-25(36)26(37)18-22/h7-12,18,20-21,27,30,38H,6,13-17,19H2,1-5H3/t21-,27+,30-,34+/m1/s1.

What are the key properties of [(2S,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(4-methoxyphenyl)-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-fluorophenyl)-6-(4-methoxyphenyl)-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 666.26 g/mol, XLogP of 6.07, 6 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-3-fluorophenyl)-6-(4-methoxyphenyl)-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 67058457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).