N-[2-[4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]formamide

C24H26N6O2S — CID 135270855

About N-[2-[4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]formamide

N-[2-[4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]formamide (PubChem CID 135270855) has the molecular formula C24H26N6O2S and a molecular weight of 462.58 g/mol. Its IUPAC name is N-[2-[4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]formamide.

Molecular Properties

• Compound Name: N-[2-[4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]formamide
• PubChem CID: 135270855
• Molecular Formula: C24H26N6O2S
• Molecular Weight: 462.58 g/mol
• Exact Mass: 462.18
• IUPAC Name: N-[2-[4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]formamide
• SMILES: CC(C)CC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cn4cc(NC=O)nc4s3)cc2)[nH]1
• InChI: InChI=1S/C24H26N6O2S/c1-15(2)10-22(32)30-9-3-4-19(30)23-25-11-18(27-23)16-5-7-17(8-6-16)20-12-29-13-21(26-14-31)28-24(29)33-20/h5-8,11-15,19H,3-4,9-10H2,1-2H3,(H,25,27)(H,26,31)/t19-/m0/s1
• InChIKey: WMGMLMZJBHGSGI-IBGZPJMESA-N
• XLogP: 4.73
• TPSA: 95.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.58
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[2-[4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]formamide (CID 135270855) is N-[2-[4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]formamide.

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

The canonical SMILES for N-[2-[4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]formamide is CC(C)CC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cn4cc(NC=O)nc4s3)cc2)[nH]1.

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

The InChIKey is WMGMLMZJBHGSGI-IBGZPJMESA-N. The full InChI is InChI=1S/C24H26N6O2S/c1-15(2)10-22(32)30-9-3-4-19(30)23-25-11-18(27-23)16-5-7-17(8-6-16)20-12-29-13-21(26-14-31)28-24(29)33-20/h5-8,11-15,19H,3-4,9-10H2,1-2H3,(H,25,27)(H,26,31)/t19-/m0/s1.

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

N-[2-[4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]formamide has a molecular weight of 462.58 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]formamide is sourced from PubChem (CID 135270855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).