1-[4-[4-(1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone

C24H21F3N8OS — CID 78147451

IUPAC1-[4-[4-(1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
SMILESCC1CN(c2sc(C(F)(F)F)nc2-c2nc3ccccc3[nH]2)CCN1C(=O)Cn1cnc2cccnc21
InChIInChI=1S/C24H21F3N8OS/c1-14-11-33(9-10-35(14)18(36)12-34-13-29-17-7-4-8-28-21(17)34)22-19(32-23(37-22)24(25,26)27)20-30-15-5-2-3-6-16(15)31-20/h2-8,13-14H,9-12H2,1H3,(H,30,31)
InChIKeyZXDZWWNBSQEKTQ-UHFFFAOYSA-N
MW526.55 g/mol
LogP4.19
Rot. Bonds4

About 1-[4-[4-(1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone

1-[4-[4-(1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone (PubChem CID 78147451) has the molecular formula C24H21F3N8OS and a molecular weight of 526.55 g/mol. Its IUPAC name is 1-[4-[4-(1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone.

Molecular Properties

Compound Name1-[4-[4-(1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
PubChem CID78147451
Molecular FormulaC24H21F3N8OS
Molecular Weight526.55 g/mol
Exact Mass526.15
IUPAC Name1-[4-[4-(1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
SMILESCC1CN(c2sc(C(F)(F)F)nc2-c2nc3ccccc3[nH]2)CCN1C(=O)Cn1cnc2cccnc21
InChIInChI=1S/C24H21F3N8OS/c1-14-11-33(9-10-35(14)18(36)12-34-13-29-17-7-4-8-28-21(17)34)22-19(32-23(37-22)24(25,26)27)20-30-15-5-2-3-6-16(15)31-20/h2-8,13-14H,9-12H2,1H3,(H,30,31)
InChIKeyZXDZWWNBSQEKTQ-UHFFFAOYSA-N
XLogP4.19
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.55
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-[4-(1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
The IUPAC name of 1-[4-[4-(1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone (CID 78147451) is 1-[4-[4-(1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone.
What is the SMILES notation for 1-[4-[4-(1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
The canonical SMILES for 1-[4-[4-(1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone is CC1CN(c2sc(C(F)(F)F)nc2-c2nc3ccccc3[nH]2)CCN1C(=O)Cn1cnc2cccnc21.
What is the InChIKey of 1-[4-[4-(1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
The InChIKey is ZXDZWWNBSQEKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N8OS/c1-14-11-33(9-10-35(14)18(36)12-34-13-29-17-7-4-8-28-21(17)34)22-19(32-23(37-22)24(25,26)27)20-30-15-5-2-3-6-16(15)31-20/h2-8,13-14H,9-12H2,1H3,(H,30,31).
What are the key properties of 1-[4-[4-(1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
1-[4-[4-(1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone has a molecular weight of 526.55 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone is sourced from PubChem (CID 78147451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).