[(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]-[(3S)-4-(3-hydroxypropyl)-3-methylpiperazin-1-yl]methanone

C36H45Cl2N5O3S — CID 58006991

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]-[(3S)-4-(3-hydroxypropyl)-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]-[(3S)-4-(3-hydroxypropyl)-3-methylpiperazin-1-yl]methanone (PubChem CID 58006991) has the molecular formula C36H45Cl2N5O3S and a molecular weight of 698.76 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]-[(3S)-4-(3-hydroxypropyl)-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]-[(3S)-4-(3-hydroxypropyl)-3-methylpiperazin-1-yl]methanone
• PubChem CID: 58006991
• Molecular Formula: C36H45Cl2N5O3S
• Molecular Weight: 698.76 g/mol
• Exact Mass: 697.26
• 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]-[(3S)-4-(3-hydroxypropyl)-3-methylpiperazin-1-yl]methanone
• SMILES: CC(C)C1=C(C(=O)N2[C@H](C)CC[C@H]2C(=O)N2CCN(CCCO)[C@@H](C)C2)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
• InChI: InChI=1S/C36H45Cl2N5O3S/c1-22(2)30-31(34(46)42-23(3)7-16-29(42)33(45)41-19-18-40(17-6-20-44)24(4)21-41)47-35-39-36(5,26-10-14-28(38)15-11-26)32(43(30)35)25-8-12-27(37)13-9-25/h8-15,22-24,29,32,44H,6-7,16-21H2,1-5H3/t23-,24+,29+,32-,36+/m1/s1
• InChIKey: NVQREBYGAXTYLZ-DIAIRSMXSA-N
• XLogP: 6.53
• TPSA: 79.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.76
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3S)-4-(3-hydroxypropyl)-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]-[(3S)-4-(3-hydroxypropyl)-3-methylpiperazin-1-yl]methanone (CID 58006991) 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]-[(3S)-4-(3-hydroxypropyl)-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]-[(3S)-4-(3-hydroxypropyl)-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]-[(3S)-4-(3-hydroxypropyl)-3-methylpiperazin-1-yl]methanone is CC(C)C1=C(C(=O)N2[C@H](C)CC[C@H]2C(=O)N2CCN(CCCO)[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]-[(3S)-4-(3-hydroxypropyl)-3-methylpiperazin-1-yl]methanone?

The InChIKey is NVQREBYGAXTYLZ-DIAIRSMXSA-N. The full InChI is InChI=1S/C36H45Cl2N5O3S/c1-22(2)30-31(34(46)42-23(3)7-16-29(42)33(45)41-19-18-40(17-6-20-44)24(4)21-41)47-35-39-36(5,26-10-14-28(38)15-11-26)32(43(30)35)25-8-12-27(37)13-9-25/h8-15,22-24,29,32,44H,6-7,16-21H2,1-5H3/t23-,24+,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]-[(3S)-4-(3-hydroxypropyl)-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]-[(3S)-4-(3-hydroxypropyl)-3-methylpiperazin-1-yl]methanone has a molecular weight of 698.76 g/mol, XLogP of 6.53, 8 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)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3S)-4-(3-hydroxypropyl)-3-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 58006991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).