6-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-5,6-dihydroimidazo[2,1-b][1,3]thiazole-5-sulfonamide

C20H25ClN6O3S2 — CID 89143059

About 6-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-5,6-dihydroimidazo[2,1-b][1,3]thiazole-5-sulfonamide

6-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-5,6-dihydroimidazo[2,1-b][1,3]thiazole-5-sulfonamide (PubChem CID 89143059) has the molecular formula C20H25ClN6O3S2 and a molecular weight of 497.05 g/mol. Its IUPAC name is 6-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-5,6-dihydroimidazo[2,1-b][1,3]thiazole-5-sulfonamide.

Molecular Properties

• Compound Name: 6-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-5,6-dihydroimidazo[2,1-b][1,3]thiazole-5-sulfonamide
• PubChem CID: 89143059
• Molecular Formula: C20H25ClN6O3S2
• Molecular Weight: 497.05 g/mol
• Exact Mass: 496.11
• IUPAC Name: 6-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-5,6-dihydroimidazo[2,1-b][1,3]thiazole-5-sulfonamide
• SMILES: CC1CCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)C2C(Cl)N=C3SC=CN32)CC1
• InChI: InChI=1S/C20H25ClN6O3S2/c1-14-4-8-26(9-5-14)18(28)16(6-10-25-7-2-3-15(25)13-22)24-32(29,30)19-17(21)23-20-27(19)11-12-31-20/h2-3,7,11-12,14,16-17,19,24H,4-6,8-10H2,1H3
• InChIKey: QQYQXNCPERIIQA-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 110.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.05
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-5,6-dihydroimidazo[2,1-b][1,3]thiazole-5-sulfonamide?

The IUPAC name of 6-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-5,6-dihydroimidazo[2,1-b][1,3]thiazole-5-sulfonamide (CID 89143059) is 6-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-5,6-dihydroimidazo[2,1-b][1,3]thiazole-5-sulfonamide.

What is the SMILES notation for 6-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-5,6-dihydroimidazo[2,1-b][1,3]thiazole-5-sulfonamide?

The canonical SMILES for 6-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-5,6-dihydroimidazo[2,1-b][1,3]thiazole-5-sulfonamide is CC1CCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)C2C(Cl)N=C3SC=CN32)CC1.

What is the InChIKey of 6-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-5,6-dihydroimidazo[2,1-b][1,3]thiazole-5-sulfonamide?

The InChIKey is QQYQXNCPERIIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN6O3S2/c1-14-4-8-26(9-5-14)18(28)16(6-10-25-7-2-3-15(25)13-22)24-32(29,30)19-17(21)23-20-27(19)11-12-31-20/h2-3,7,11-12,14,16-17,19,24H,4-6,8-10H2,1H3.

What are the key properties of 6-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-5,6-dihydroimidazo[2,1-b][1,3]thiazole-5-sulfonamide?

6-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-5,6-dihydroimidazo[2,1-b][1,3]thiazole-5-sulfonamide has a molecular weight of 497.05 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-5,6-dihydroimidazo[2,1-b][1,3]thiazole-5-sulfonamide is sourced from PubChem (CID 89143059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).