2-[4-(6-chloro-2-phenyl-1H-imidazo[4,5-b]pyridin-7-yl)piperazin-1-yl]-N-(1,3-thiazol-3-ium-2-yl)acetamide

C21H21ClN7OS+ — CID 154553970

IUPAC2-[4-(6-chloro-2-phenyl-1H-imidazo[4,5-b]pyridin-7-yl)piperazin-1-yl]-N-(1,3-thiazol-3-ium-2-yl)acetamide
SMILESO=C(CN1CCN(c2c(Cl)cnc3nc(-c4ccccc4)[nH]c23)CC1)Nc1[nH+]ccs1
InChIInChI=1S/C21H20ClN7OS/c22-15-12-24-20-17(26-19(27-20)14-4-2-1-3-5-14)18(15)29-9-7-28(8-10-29)13-16(30)25-21-23-6-11-31-21/h1-6,11-12H,7-10,13H2,(H,23,25,30)(H,24,26,27)/p+1
InChIKeyXLVCYUWARDJGIM-UHFFFAOYSA-O
MW454.97 g/mol
LogP2.91
Rot. Bonds5

About 2-[4-(6-chloro-2-phenyl-1H-imidazo[4,5-b]pyridin-7-yl)piperazin-1-yl]-N-(1,3-thiazol-3-ium-2-yl)acetamide

2-[4-(6-chloro-2-phenyl-1H-imidazo[4,5-b]pyridin-7-yl)piperazin-1-yl]-N-(1,3-thiazol-3-ium-2-yl)acetamide (PubChem CID 154553970) has the molecular formula C21H21ClN7OS+ and a molecular weight of 454.97 g/mol. Its IUPAC name is 2-[4-(6-chloro-2-phenyl-1H-imidazo[4,5-b]pyridin-7-yl)piperazin-1-yl]-N-(1,3-thiazol-3-ium-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-(6-chloro-2-phenyl-1H-imidazo[4,5-b]pyridin-7-yl)piperazin-1-yl]-N-(1,3-thiazol-3-ium-2-yl)acetamide
PubChem CID154553970
Molecular FormulaC21H21ClN7OS+
Molecular Weight454.97 g/mol
Exact Mass454.12
IUPAC Name2-[4-(6-chloro-2-phenyl-1H-imidazo[4,5-b]pyridin-7-yl)piperazin-1-yl]-N-(1,3-thiazol-3-ium-2-yl)acetamide
SMILESO=C(CN1CCN(c2c(Cl)cnc3nc(-c4ccccc4)[nH]c23)CC1)Nc1[nH+]ccs1
InChIInChI=1S/C21H20ClN7OS/c22-15-12-24-20-17(26-19(27-20)14-4-2-1-3-5-14)18(15)29-9-7-28(8-10-29)13-16(30)25-21-23-6-11-31-21/h1-6,11-12H,7-10,13H2,(H,23,25,30)(H,24,26,27)/p+1
InChIKeyXLVCYUWARDJGIM-UHFFFAOYSA-O
XLogP2.91
TPSA91.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.97
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-chloro-2-phenyl-1H-imidazo[4,5-b]pyridin-7-yl)piperazin-1-yl]-N-(1,3-thiazol-3-ium-2-yl)acetamide?
The IUPAC name of 2-[4-(6-chloro-2-phenyl-1H-imidazo[4,5-b]pyridin-7-yl)piperazin-1-yl]-N-(1,3-thiazol-3-ium-2-yl)acetamide (CID 154553970) is 2-[4-(6-chloro-2-phenyl-1H-imidazo[4,5-b]pyridin-7-yl)piperazin-1-yl]-N-(1,3-thiazol-3-ium-2-yl)acetamide.
What is the SMILES notation for 2-[4-(6-chloro-2-phenyl-1H-imidazo[4,5-b]pyridin-7-yl)piperazin-1-yl]-N-(1,3-thiazol-3-ium-2-yl)acetamide?
The canonical SMILES for 2-[4-(6-chloro-2-phenyl-1H-imidazo[4,5-b]pyridin-7-yl)piperazin-1-yl]-N-(1,3-thiazol-3-ium-2-yl)acetamide is O=C(CN1CCN(c2c(Cl)cnc3nc(-c4ccccc4)[nH]c23)CC1)Nc1[nH+]ccs1.
What is the InChIKey of 2-[4-(6-chloro-2-phenyl-1H-imidazo[4,5-b]pyridin-7-yl)piperazin-1-yl]-N-(1,3-thiazol-3-ium-2-yl)acetamide?
The InChIKey is XLVCYUWARDJGIM-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20ClN7OS/c22-15-12-24-20-17(26-19(27-20)14-4-2-1-3-5-14)18(15)29-9-7-28(8-10-29)13-16(30)25-21-23-6-11-31-21/h1-6,11-12H,7-10,13H2,(H,23,25,30)(H,24,26,27)/p+1.
What are the key properties of 2-[4-(6-chloro-2-phenyl-1H-imidazo[4,5-b]pyridin-7-yl)piperazin-1-yl]-N-(1,3-thiazol-3-ium-2-yl)acetamide?
2-[4-(6-chloro-2-phenyl-1H-imidazo[4,5-b]pyridin-7-yl)piperazin-1-yl]-N-(1,3-thiazol-3-ium-2-yl)acetamide has a molecular weight of 454.97 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-chloro-2-phenyl-1H-imidazo[4,5-b]pyridin-7-yl)piperazin-1-yl]-N-(1,3-thiazol-3-ium-2-yl)acetamide is sourced from PubChem (CID 154553970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).