[(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-methylpyrrolidin-2-yl]-[(3R)-4-[(2S)-2,3-dihydroxypropyl]-3-methylpiperazin-1-yl]methanone

C36H45Cl2N5O4S — CID 58007144

About [(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-methylpyrrolidin-2-yl]-[(3R)-4-[(2S)-2,3-dihydroxypropyl]-3-methylpiperazin-1-yl]methanone

[(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-methylpyrrolidin-2-yl]-[(3R)-4-[(2S)-2,3-dihydroxypropyl]-3-methylpiperazin-1-yl]methanone (PubChem CID 58007144) has the molecular formula C36H45Cl2N5O4S and a molecular weight of 714.76 g/mol. Its IUPAC name is [(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-methylpyrrolidin-2-yl]-[(3R)-4-[(2S)-2,3-dihydroxypropyl]-3-methylpiperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [(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-methylpyrrolidin-2-yl]-[(3R)-4-[(2S)-2,3-dihydroxypropyl]-3-methylpiperazin-1-yl]methanone
• PubChem CID: 58007144
• Molecular Formula: C36H45Cl2N5O4S
• Molecular Weight: 714.76 g/mol
• Exact Mass: 713.26
• IUPAC Name: [(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-methylpyrrolidin-2-yl]-[(3R)-4-[(2S)-2,3-dihydroxypropyl]-3-methylpiperazin-1-yl]methanone
• SMILES: CC(C)C1=C(C(=O)N2[C@H](C)CC[C@H]2C(=O)N2CCN(C[C@H](O)CO)[C@H](C)C2)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
• InChI: InChI=1S/C36H45Cl2N5O4S/c1-21(2)30-31(34(47)42-22(3)6-15-29(42)33(46)41-17-16-40(23(4)18-41)19-28(45)20-44)48-35-39-36(5,25-9-13-27(38)14-10-25)32(43(30)35)24-7-11-26(37)12-8-24/h7-14,21-23,28-29,32,44-45H,6,15-20H2,1-5H3/t22-,23-,28+,29+,32-,36+/m1/s1
• InChIKey: BAVJSWURVWEGMN-PMUICYLSSA-N
• XLogP: 5.50
• TPSA: 99.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.76
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(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-methylpyrrolidin-2-yl]-[(3R)-4-[(2S)-2,3-dihydroxypropyl]-3-methylpiperazin-1-yl]methanone?

The IUPAC name of [(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-methylpyrrolidin-2-yl]-[(3R)-4-[(2S)-2,3-dihydroxypropyl]-3-methylpiperazin-1-yl]methanone (CID 58007144) is [(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-methylpyrrolidin-2-yl]-[(3R)-4-[(2S)-2,3-dihydroxypropyl]-3-methylpiperazin-1-yl]methanone.

What is the SMILES notation for [(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-methylpyrrolidin-2-yl]-[(3R)-4-[(2S)-2,3-dihydroxypropyl]-3-methylpiperazin-1-yl]methanone?

The canonical SMILES for [(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-methylpyrrolidin-2-yl]-[(3R)-4-[(2S)-2,3-dihydroxypropyl]-3-methylpiperazin-1-yl]methanone is CC(C)C1=C(C(=O)N2[C@H](C)CC[C@H]2C(=O)N2CCN(C[C@H](O)CO)[C@H](C)C2)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21.

What is the InChIKey of [(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-methylpyrrolidin-2-yl]-[(3R)-4-[(2S)-2,3-dihydroxypropyl]-3-methylpiperazin-1-yl]methanone?

The InChIKey is BAVJSWURVWEGMN-PMUICYLSSA-N. The full InChI is InChI=1S/C36H45Cl2N5O4S/c1-21(2)30-31(34(47)42-22(3)6-15-29(42)33(46)41-17-16-40(23(4)18-41)19-28(45)20-44)48-35-39-36(5,25-9-13-27(38)14-10-25)32(43(30)35)24-7-11-26(37)12-8-24/h7-14,21-23,28-29,32,44-45H,6,15-20H2,1-5H3/t22-,23-,28+,29+,32-,36+/m1/s1.

What are the key properties of [(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-methylpyrrolidin-2-yl]-[(3R)-4-[(2S)-2,3-dihydroxypropyl]-3-methylpiperazin-1-yl]methanone?

[(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-methylpyrrolidin-2-yl]-[(3R)-4-[(2S)-2,3-dihydroxypropyl]-3-methylpiperazin-1-yl]methanone has a molecular weight of 714.76 g/mol, XLogP of 5.50, 8 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)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-4-[(2S)-2,3-dihydroxypropyl]-3-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 58007144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).