N-[[(2S)-1-[2,5-bis(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

C28H23F2N5O2S2 — CID 25255438

About N-[[(2S)-1-[2,5-bis(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

N-[[(2S)-1-[2,5-bis(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide (PubChem CID 25255438) has the molecular formula C28H23F2N5O2S2 and a molecular weight of 563.66 g/mol. Its IUPAC name is N-[[(2S)-1-[2,5-bis(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[[(2S)-1-[2,5-bis(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
• PubChem CID: 25255438
• Molecular Formula: C28H23F2N5O2S2
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.13
• IUPAC Name: N-[[(2S)-1-[2,5-bis(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
• SMILES: Cc1nc2sccn2c1C(=O)NC[C@@H]1CCCN1C(=O)c1nc(-c2ccc(F)cc2)sc1-c1ccc(F)cc1
• InChI: InChI=1S/C28H23F2N5O2S2/c1-16-23(35-13-14-38-28(35)32-16)25(36)31-15-21-3-2-12-34(21)27(37)22-24(17-4-8-19(29)9-5-17)39-26(33-22)18-6-10-20(30)11-7-18/h4-11,13-14,21H,2-3,12,15H2,1H3,(H,31,36)/t21-/m0/s1
• InChIKey: WZPVMFDIKQGERA-NRFANRHFSA-N
• XLogP: 5.81
• TPSA: 79.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[2,5-bis(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide?

The IUPAC name of N-[[(2S)-1-[2,5-bis(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide (CID 25255438) is N-[[(2S)-1-[2,5-bis(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide.

What is the SMILES notation for N-[[(2S)-1-[2,5-bis(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide?

The canonical SMILES for N-[[(2S)-1-[2,5-bis(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide is Cc1nc2sccn2c1C(=O)NC[C@@H]1CCCN1C(=O)c1nc(-c2ccc(F)cc2)sc1-c1ccc(F)cc1.

What is the InChIKey of N-[[(2S)-1-[2,5-bis(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide?

The InChIKey is WZPVMFDIKQGERA-NRFANRHFSA-N. The full InChI is InChI=1S/C28H23F2N5O2S2/c1-16-23(35-13-14-38-28(35)32-16)25(36)31-15-21-3-2-12-34(21)27(37)22-24(17-4-8-19(29)9-5-17)39-26(33-22)18-6-10-20(30)11-7-18/h4-11,13-14,21H,2-3,12,15H2,1H3,(H,31,36)/t21-/m0/s1.

What are the key properties of N-[[(2S)-1-[2,5-bis(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide?

N-[[(2S)-1-[2,5-bis(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide has a molecular weight of 563.66 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S)-1-[2,5-bis(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide is sourced from PubChem (CID 25255438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).