N-[(2S)-3-methyl-1-oxo-1-[2-[5-[4-(3-phenylimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide

C31H32N6O2S — CID 58310141

About N-[(2S)-3-methyl-1-oxo-1-[2-[5-[4-(3-phenylimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide

N-[(2S)-3-methyl-1-oxo-1-[2-[5-[4-(3-phenylimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide (PubChem CID 58310141) has the molecular formula C31H32N6O2S and a molecular weight of 552.70 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-oxo-1-[2-[5-[4-(3-phenylimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-3-methyl-1-oxo-1-[2-[5-[4-(3-phenylimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide
• PubChem CID: 58310141
• Molecular Formula: C31H32N6O2S
• Molecular Weight: 552.70 g/mol
• Exact Mass: 552.23
• IUPAC Name: N-[(2S)-3-methyl-1-oxo-1-[2-[5-[4-(3-phenylimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide
• SMILES: CC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3cn4c(-c5ccccc5)csc4n3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C31H32N6O2S/c1-19(2)28(33-20(3)38)30(39)36-15-7-10-26(36)29-32-16-24(34-29)21-11-13-22(14-12-21)25-17-37-27(18-40-31(37)35-25)23-8-5-4-6-9-23/h4-6,8-9,11-14,16-19,26,28H,7,10,15H2,1-3H3,(H,32,34)(H,33,38)/t26?,28-/m0/s1
• InChIKey: JUVUHSPOACHADA-RXBHZZDJSA-N
• XLogP: 5.94
• TPSA: 95.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.70
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-1-oxo-1-[2-[5-[4-(3-phenylimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide?

The IUPAC name of N-[(2S)-3-methyl-1-oxo-1-[2-[5-[4-(3-phenylimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide (CID 58310141) is N-[(2S)-3-methyl-1-oxo-1-[2-[5-[4-(3-phenylimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide.

What is the SMILES notation for N-[(2S)-3-methyl-1-oxo-1-[2-[5-[4-(3-phenylimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide?

The canonical SMILES for N-[(2S)-3-methyl-1-oxo-1-[2-[5-[4-(3-phenylimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide is CC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3cn4c(-c5ccccc5)csc4n3)cc2)[nH]1)C(C)C.

What is the InChIKey of N-[(2S)-3-methyl-1-oxo-1-[2-[5-[4-(3-phenylimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide?

The InChIKey is JUVUHSPOACHADA-RXBHZZDJSA-N. The full InChI is InChI=1S/C31H32N6O2S/c1-19(2)28(33-20(3)38)30(39)36-15-7-10-26(36)29-32-16-24(34-29)21-11-13-22(14-12-21)25-17-37-27(18-40-31(37)35-25)23-8-5-4-6-9-23/h4-6,8-9,11-14,16-19,26,28H,7,10,15H2,1-3H3,(H,32,34)(H,33,38)/t26?,28-/m0/s1.

What are the key properties of N-[(2S)-3-methyl-1-oxo-1-[2-[5-[4-(3-phenylimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide?

N-[(2S)-3-methyl-1-oxo-1-[2-[5-[4-(3-phenylimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide has a molecular weight of 552.70 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-methyl-1-oxo-1-[2-[5-[4-(3-phenylimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide is sourced from PubChem (CID 58310141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).