(3R,5S,6S)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole

C24H27N5S — CID 125056553

About (3R,5S,6S)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole

(3R,5S,6S)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole (PubChem CID 125056553) has the molecular formula C24H27N5S and a molecular weight of 417.58 g/mol. Its IUPAC name is (3R,5S,6S)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole.

Molecular Properties

• Compound Name: (3R,5S,6S)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
• PubChem CID: 125056553
• Molecular Formula: C24H27N5S
• Molecular Weight: 417.58 g/mol
• Exact Mass: 417.20
• IUPAC Name: (3R,5S,6S)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
• SMILES: CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@H](c3cc(C)n(-c4ncccc4C)c3C)N21
• InChI: InChI=1S/C24H27N5S/c1-5-18-14-30-24-27-21(20-10-6-7-11-25-20)22(29(18)24)19-13-16(3)28(17(19)4)23-15(2)9-8-12-26-23/h6-13,18,21-22H,5,14H2,1-4H3/t18-,21-,22+/m1/s1
• InChIKey: WEOKKAXNFPVBRL-QIJUGHKUSA-N
• XLogP: 5.17
• TPSA: 46.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.58
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5S,6S)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole?

The IUPAC name of (3R,5S,6S)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole (CID 125056553) is (3R,5S,6S)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole.

What is the SMILES notation for (3R,5S,6S)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole?

The canonical SMILES for (3R,5S,6S)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole is CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@H](c3cc(C)n(-c4ncccc4C)c3C)N21.

What is the InChIKey of (3R,5S,6S)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole?

The InChIKey is WEOKKAXNFPVBRL-QIJUGHKUSA-N. The full InChI is InChI=1S/C24H27N5S/c1-5-18-14-30-24-27-21(20-10-6-7-11-25-20)22(29(18)24)19-13-16(3)28(17(19)4)23-15(2)9-8-12-26-23/h6-13,18,21-22H,5,14H2,1-4H3/t18-,21-,22+/m1/s1.

What are the key properties of (3R,5S,6S)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole?

(3R,5S,6S)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole has a molecular weight of 417.58 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,6S)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole is sourced from PubChem (CID 125056553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).