1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-(6-methoxypyrrolo[2,3-b]pyridin-1-yl)ethanone

C24H23N7O2S — CID 71678633

IUPAC1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-(6-methoxypyrrolo[2,3-b]pyridin-1-yl)ethanone
SMILESCOc1ccc2ccn(CC(=O)N3CCN(c4scnc4-c4nc5ccccc5[nH]4)CC3)c2n1
InChIInChI=1S/C24H23N7O2S/c1-33-19-7-6-16-8-9-31(23(16)28-19)14-20(32)29-10-12-30(13-11-29)24-21(25-15-34-24)22-26-17-4-2-3-5-18(17)27-22/h2-9,15H,10-14H2,1H3,(H,26,27)
InChIKeyHVJGBMMRXDCLNP-UHFFFAOYSA-N
MW473.56 g/mol
LogP3.39
Rot. Bonds5

About 1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-(6-methoxypyrrolo[2,3-b]pyridin-1-yl)ethanone

1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-(6-methoxypyrrolo[2,3-b]pyridin-1-yl)ethanone (PubChem CID 71678633) has the molecular formula C24H23N7O2S and a molecular weight of 473.56 g/mol. Its IUPAC name is 1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-(6-methoxypyrrolo[2,3-b]pyridin-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-(6-methoxypyrrolo[2,3-b]pyridin-1-yl)ethanone
PubChem CID71678633
Molecular FormulaC24H23N7O2S
Molecular Weight473.56 g/mol
Exact Mass473.16
IUPAC Name1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-(6-methoxypyrrolo[2,3-b]pyridin-1-yl)ethanone
SMILESCOc1ccc2ccn(CC(=O)N3CCN(c4scnc4-c4nc5ccccc5[nH]4)CC3)c2n1
InChIInChI=1S/C24H23N7O2S/c1-33-19-7-6-16-8-9-31(23(16)28-19)14-20(32)29-10-12-30(13-11-29)24-21(25-15-34-24)22-26-17-4-2-3-5-18(17)27-22/h2-9,15H,10-14H2,1H3,(H,26,27)
InChIKeyHVJGBMMRXDCLNP-UHFFFAOYSA-N
XLogP3.39
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-(6-methoxypyrrolo[2,3-b]pyridin-1-yl)ethanone?
The IUPAC name of 1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-(6-methoxypyrrolo[2,3-b]pyridin-1-yl)ethanone (CID 71678633) is 1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-(6-methoxypyrrolo[2,3-b]pyridin-1-yl)ethanone.
What is the SMILES notation for 1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-(6-methoxypyrrolo[2,3-b]pyridin-1-yl)ethanone?
The canonical SMILES for 1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-(6-methoxypyrrolo[2,3-b]pyridin-1-yl)ethanone is COc1ccc2ccn(CC(=O)N3CCN(c4scnc4-c4nc5ccccc5[nH]4)CC3)c2n1.
What is the InChIKey of 1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-(6-methoxypyrrolo[2,3-b]pyridin-1-yl)ethanone?
The InChIKey is HVJGBMMRXDCLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O2S/c1-33-19-7-6-16-8-9-31(23(16)28-19)14-20(32)29-10-12-30(13-11-29)24-21(25-15-34-24)22-26-17-4-2-3-5-18(17)27-22/h2-9,15H,10-14H2,1H3,(H,26,27).
What are the key properties of 1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-(6-methoxypyrrolo[2,3-b]pyridin-1-yl)ethanone?
1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-(6-methoxypyrrolo[2,3-b]pyridin-1-yl)ethanone has a molecular weight of 473.56 g/mol, XLogP of 3.39, 5 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)-1,3-thiazol-5-yl]piperazin-1-yl]-2-(6-methoxypyrrolo[2,3-b]pyridin-1-yl)ethanone is sourced from PubChem (CID 71678633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).