1-[2-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one

C24H23N7O2S — CID 71679966

IUPAC1-[2-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CC(=O)N2CCN(c3scnc3-c3nc4ccccc4[nH]3)CC2)c2ccccc21
InChIInChI=1S/C24H23N7O2S/c1-28-18-8-4-5-9-19(18)31(24(28)33)14-20(32)29-10-12-30(13-11-29)23-21(25-15-34-23)22-26-16-6-2-3-7-17(16)27-22/h2-9,15H,10-14H2,1H3,(H,26,27)
InChIKeyYKMIHVJWFJSFQY-UHFFFAOYSA-N
MW473.56 g/mol
LogP2.69
Rot. Bonds4

About 1-[2-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one

1-[2-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one (PubChem CID 71679966) has the molecular formula C24H23N7O2S and a molecular weight of 473.56 g/mol. Its IUPAC name is 1-[2-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[2-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
PubChem CID71679966
Molecular FormulaC24H23N7O2S
Molecular Weight473.56 g/mol
Exact Mass473.16
IUPAC Name1-[2-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CC(=O)N2CCN(c3scnc3-c3nc4ccccc4[nH]3)CC2)c2ccccc21
InChIInChI=1S/C24H23N7O2S/c1-28-18-8-4-5-9-19(18)31(24(28)33)14-20(32)29-10-12-30(13-11-29)23-21(25-15-34-23)22-26-16-6-2-3-7-17(16)27-22/h2-9,15H,10-14H2,1H3,(H,26,27)
InChIKeyYKMIHVJWFJSFQY-UHFFFAOYSA-N
XLogP2.69
TPSA92.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one?
The IUPAC name of 1-[2-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one (CID 71679966) is 1-[2-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one.
What is the SMILES notation for 1-[2-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one?
The canonical SMILES for 1-[2-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one is Cn1c(=O)n(CC(=O)N2CCN(c3scnc3-c3nc4ccccc4[nH]3)CC2)c2ccccc21.
What is the InChIKey of 1-[2-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one?
The InChIKey is YKMIHVJWFJSFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O2S/c1-28-18-8-4-5-9-19(18)31(24(28)33)14-20(32)29-10-12-30(13-11-29)23-21(25-15-34-23)22-26-16-6-2-3-7-17(16)27-22/h2-9,15H,10-14H2,1H3,(H,26,27).
What are the key properties of 1-[2-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one?
1-[2-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one has a molecular weight of 473.56 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one is sourced from PubChem (CID 71679966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).