1-[(2R)-4-[[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidin-2-yl]methyl]-2-methylpiperazin-1-yl]ethanone

C36H45Cl2N5O2S — CID 58006791

About 1-[(2R)-4-[[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidin-2-yl]methyl]-2-methylpiperazin-1-yl]ethanone

1-[(2R)-4-[[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidin-2-yl]methyl]-2-methylpiperazin-1-yl]ethanone (PubChem CID 58006791) has the molecular formula C36H45Cl2N5O2S and a molecular weight of 682.76 g/mol. Its IUPAC name is 1-[(2R)-4-[[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidin-2-yl]methyl]-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2R)-4-[[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidin-2-yl]methyl]-2-methylpiperazin-1-yl]ethanone
• PubChem CID: 58006791
• Molecular Formula: C36H45Cl2N5O2S
• Molecular Weight: 682.76 g/mol
• Exact Mass: 681.27
• IUPAC Name: 1-[(2R)-4-[[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidin-2-yl]methyl]-2-methylpiperazin-1-yl]ethanone
• SMILES: CC[C@@H]1CC[C@@H](CN2CCN(C(C)=O)[C@H](C)C2)N1C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)S1
• InChI: InChI=1S/C36H45Cl2N5O2S/c1-7-29-16-17-30(21-40-18-19-41(24(5)44)23(4)20-40)42(29)34(45)32-31(22(2)3)43-33(25-8-12-27(37)13-9-25)36(6,39-35(43)46-32)26-10-14-28(38)15-11-26/h8-15,22-23,29-30,33H,7,16-21H2,1-6H3/t23-,29-,30+,33-,36+/m1/s1
• InChIKey: BELBLYBTTJATNG-BCIFKIHESA-N
• XLogP: 7.56
• TPSA: 59.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.76
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidin-2-yl]methyl]-2-methylpiperazin-1-yl]ethanone?

The IUPAC name of 1-[(2R)-4-[[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidin-2-yl]methyl]-2-methylpiperazin-1-yl]ethanone (CID 58006791) is 1-[(2R)-4-[[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidin-2-yl]methyl]-2-methylpiperazin-1-yl]ethanone.

What is the SMILES notation for 1-[(2R)-4-[[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidin-2-yl]methyl]-2-methylpiperazin-1-yl]ethanone?

The canonical SMILES for 1-[(2R)-4-[[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidin-2-yl]methyl]-2-methylpiperazin-1-yl]ethanone is CC[C@@H]1CC[C@@H](CN2CCN(C(C)=O)[C@H](C)C2)N1C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)S1.

What is the InChIKey of 1-[(2R)-4-[[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidin-2-yl]methyl]-2-methylpiperazin-1-yl]ethanone?

The InChIKey is BELBLYBTTJATNG-BCIFKIHESA-N. The full InChI is InChI=1S/C36H45Cl2N5O2S/c1-7-29-16-17-30(21-40-18-19-41(24(5)44)23(4)20-40)42(29)34(45)32-31(22(2)3)43-33(25-8-12-27(37)13-9-25)36(6,39-35(43)46-32)26-10-14-28(38)15-11-26/h8-15,22-23,29-30,33H,7,16-21H2,1-6H3/t23-,29-,30+,33-,36+/m1/s1.

What are the key properties of 1-[(2R)-4-[[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidin-2-yl]methyl]-2-methylpiperazin-1-yl]ethanone?

1-[(2R)-4-[[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidin-2-yl]methyl]-2-methylpiperazin-1-yl]ethanone has a molecular weight of 682.76 g/mol, XLogP of 7.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidin-2-yl]methyl]-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 58006791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).