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

C23H21FN8OS — CID 78147452

IUPAC1-[4-[4-(4-fluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
SMILESCC1CN(c2scnc2-c2nc3c(F)cccc3[nH]2)CCN1C(=O)Cn1cnc2cccnc21
InChIInChI=1S/C23H21FN8OS/c1-14-10-30(8-9-32(14)18(33)11-31-12-26-17-6-3-7-25-22(17)31)23-20(27-13-34-23)21-28-16-5-2-4-15(24)19(16)29-21/h2-7,12-14H,8-11H2,1H3,(H,28,29)
InChIKeyIMIXLMJODSSNHT-UHFFFAOYSA-N
MW476.54 g/mol
LogP3.31
Rot. Bonds4

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

1-[4-[4-(4-fluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone (PubChem CID 78147452) has the molecular formula C23H21FN8OS and a molecular weight of 476.54 g/mol. Its IUPAC name is 1-[4-[4-(4-fluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone.

Molecular Properties

Compound Name1-[4-[4-(4-fluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
PubChem CID78147452
Molecular FormulaC23H21FN8OS
Molecular Weight476.54 g/mol
Exact Mass476.15
IUPAC Name1-[4-[4-(4-fluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
SMILESCC1CN(c2scnc2-c2nc3c(F)cccc3[nH]2)CCN1C(=O)Cn1cnc2cccnc21
InChIInChI=1S/C23H21FN8OS/c1-14-10-30(8-9-32(14)18(33)11-31-12-26-17-6-3-7-25-22(17)31)23-20(27-13-34-23)21-28-16-5-2-4-15(24)19(16)29-21/h2-7,12-14H,8-11H2,1H3,(H,28,29)
InChIKeyIMIXLMJODSSNHT-UHFFFAOYSA-N
XLogP3.31
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-fluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
The IUPAC name of 1-[4-[4-(4-fluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone (CID 78147452) is 1-[4-[4-(4-fluoro-1H-benzimidazol-2-yl)-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-(4-fluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
The canonical SMILES for 1-[4-[4-(4-fluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone is CC1CN(c2scnc2-c2nc3c(F)cccc3[nH]2)CCN1C(=O)Cn1cnc2cccnc21.
What is the InChIKey of 1-[4-[4-(4-fluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
The InChIKey is IMIXLMJODSSNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN8OS/c1-14-10-30(8-9-32(14)18(33)11-31-12-26-17-6-3-7-25-22(17)31)23-20(27-13-34-23)21-28-16-5-2-4-15(24)19(16)29-21/h2-7,12-14H,8-11H2,1H3,(H,28,29).
What are the key properties of 1-[4-[4-(4-fluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
1-[4-[4-(4-fluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone has a molecular weight of 476.54 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-fluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone is sourced from PubChem (CID 78147452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).