1-[2-[4-[4-[2-[4-[2-[(2S)-1-acetylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethanone

C36H35N7O2S — CID 58310353

About 1-[2-[4-[4-[2-[4-[2-[(2S)-1-acetylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethanone

1-[2-[4-[4-[2-[4-[2-[(2S)-1-acetylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 58310353) has the molecular formula C36H35N7O2S and a molecular weight of 629.79 g/mol. Its IUPAC name is 1-[2-[4-[4-[2-[4-[2-[(2S)-1-acetylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[4-[4-[2-[4-[2-[(2S)-1-acetylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethanone
• PubChem CID: 58310353
• Molecular Formula: C36H35N7O2S
• Molecular Weight: 629.79 g/mol
• Exact Mass: 629.26
• IUPAC Name: 1-[2-[4-[4-[2-[4-[2-[(2S)-1-acetylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethanone
• SMILES: CC(=O)N1CCCC1C1=NC=C(c2ccc(-c3cn4cc(-c5ccc(-c6cnc([C@@H]7CCCN7C(C)=O)[nH]6)cc5)sc4n3)cc2)C1
• InChI: InChI=1S/C36H35N7O2S/c1-22(44)42-15-3-5-32(42)29-17-28(18-37-29)24-7-9-26(10-8-24)31-20-41-21-34(46-36(41)40-31)27-13-11-25(12-14-27)30-19-38-35(39-30)33-6-4-16-43(33)23(2)45/h7-14,18-21,32-33H,3-6,15-17H2,1-2H3,(H,38,39)/t32?,33-/m0/s1
• InChIKey: BWNLYGWHODADNX-OBOZPERJSA-N
• XLogP: 7.00
• TPSA: 98.96 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	629.79
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-[2-[4-[2-[(2S)-1-acetylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethanone?

The IUPAC name of 1-[2-[4-[4-[2-[4-[2-[(2S)-1-acetylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethanone (CID 58310353) is 1-[2-[4-[4-[2-[4-[2-[(2S)-1-acetylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 1-[2-[4-[4-[2-[4-[2-[(2S)-1-acetylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 1-[2-[4-[4-[2-[4-[2-[(2S)-1-acetylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCCC1C1=NC=C(c2ccc(-c3cn4cc(-c5ccc(-c6cnc([C@@H]7CCCN7C(C)=O)[nH]6)cc5)sc4n3)cc2)C1.

What is the InChIKey of 1-[2-[4-[4-[2-[4-[2-[(2S)-1-acetylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethanone?

The InChIKey is BWNLYGWHODADNX-OBOZPERJSA-N. The full InChI is InChI=1S/C36H35N7O2S/c1-22(44)42-15-3-5-32(42)29-17-28(18-37-29)24-7-9-26(10-8-24)31-20-41-21-34(46-36(41)40-31)27-13-11-25(12-14-27)30-19-38-35(39-30)33-6-4-16-43(33)23(2)45/h7-14,18-21,32-33H,3-6,15-17H2,1-2H3,(H,38,39)/t32?,33-/m0/s1.

What are the key properties of 1-[2-[4-[4-[2-[4-[2-[(2S)-1-acetylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethanone?

1-[2-[4-[4-[2-[4-[2-[(2S)-1-acetylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 629.79 g/mol, XLogP of 7.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[4-[2-[4-[2-[(2S)-1-acetylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 58310353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).