1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-(5-methoxy-1,2-benzoxazol-3-yl)ethanone

C24H22N6O3S — CID 71679794

IUPAC1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-(5-methoxy-1,2-benzoxazol-3-yl)ethanone
SMILESCOc1ccc2onc(CC(=O)N3CCN(c4scnc4-c4nc5ccccc5[nH]4)CC3)c2c1
InChIInChI=1S/C24H22N6O3S/c1-32-15-6-7-20-16(12-15)19(28-33-20)13-21(31)29-8-10-30(11-9-29)24-22(25-14-34-24)23-26-17-4-2-3-5-18(17)27-23/h2-7,12,14H,8-11,13H2,1H3,(H,26,27)
InChIKeyZDUYKHFZQSJNFV-UHFFFAOYSA-N
MW474.55 g/mol
LogP3.73
Rot. Bonds5

About 1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-(5-methoxy-1,2-benzoxazol-3-yl)ethanone

1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-(5-methoxy-1,2-benzoxazol-3-yl)ethanone (PubChem CID 71679794) has the molecular formula C24H22N6O3S and a molecular weight of 474.55 g/mol. Its IUPAC name is 1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-(5-methoxy-1,2-benzoxazol-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-(5-methoxy-1,2-benzoxazol-3-yl)ethanone
PubChem CID71679794
Molecular FormulaC24H22N6O3S
Molecular Weight474.55 g/mol
Exact Mass474.15
IUPAC Name1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-(5-methoxy-1,2-benzoxazol-3-yl)ethanone
SMILESCOc1ccc2onc(CC(=O)N3CCN(c4scnc4-c4nc5ccccc5[nH]4)CC3)c2c1
InChIInChI=1S/C24H22N6O3S/c1-32-15-6-7-20-16(12-15)19(28-33-20)13-21(31)29-8-10-30(11-9-29)24-22(25-14-34-24)23-26-17-4-2-3-5-18(17)27-23/h2-7,12,14H,8-11,13H2,1H3,(H,26,27)
InChIKeyZDUYKHFZQSJNFV-UHFFFAOYSA-N
XLogP3.73
TPSA100.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 53.73
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-(5-methoxy-1,2-benzoxazol-3-yl)ethanone?
The IUPAC name of 1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-(5-methoxy-1,2-benzoxazol-3-yl)ethanone (CID 71679794) is 1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-(5-methoxy-1,2-benzoxazol-3-yl)ethanone.
What is the SMILES notation for 1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-(5-methoxy-1,2-benzoxazol-3-yl)ethanone?
The canonical SMILES for 1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-(5-methoxy-1,2-benzoxazol-3-yl)ethanone is COc1ccc2onc(CC(=O)N3CCN(c4scnc4-c4nc5ccccc5[nH]4)CC3)c2c1.
What is the InChIKey of 1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-(5-methoxy-1,2-benzoxazol-3-yl)ethanone?
The InChIKey is ZDUYKHFZQSJNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O3S/c1-32-15-6-7-20-16(12-15)19(28-33-20)13-21(31)29-8-10-30(11-9-29)24-22(25-14-34-24)23-26-17-4-2-3-5-18(17)27-23/h2-7,12,14H,8-11,13H2,1H3,(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-(5-methoxy-1,2-benzoxazol-3-yl)ethanone?
1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-(5-methoxy-1,2-benzoxazol-3-yl)ethanone has a molecular weight of 474.55 g/mol, XLogP of 3.73, 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-(5-methoxy-1,2-benzoxazol-3-yl)ethanone is sourced from PubChem (CID 71679794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).