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

C25H24ClN7O2S — CID 71680472

IUPAC1-[2-[4-[4-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
SMILESCc1c(Cl)ccc2[nH]c(-c3ncsc3N3CCN(C(=O)Cn4c(=O)n(C)c5ccccc54)CC3)nc12
InChIInChI=1S/C25H24ClN7O2S/c1-15-16(26)7-8-17-21(15)29-23(28-17)22-24(36-14-27-22)32-11-9-31(10-12-32)20(34)13-33-19-6-4-3-5-18(19)30(2)25(33)35/h3-8,14H,9-13H2,1-2H3,(H,28,29)
InChIKeyPXXTXMUXFSYTBX-UHFFFAOYSA-N
MW522.03 g/mol
LogP3.65
Rot. Bonds4

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

1-[2-[4-[4-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one (PubChem CID 71680472) has the molecular formula C25H24ClN7O2S and a molecular weight of 522.03 g/mol. Its IUPAC name is 1-[2-[4-[4-(5-chloro-4-methyl-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-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
PubChem CID71680472
Molecular FormulaC25H24ClN7O2S
Molecular Weight522.03 g/mol
Exact Mass521.14
IUPAC Name1-[2-[4-[4-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
SMILESCc1c(Cl)ccc2[nH]c(-c3ncsc3N3CCN(C(=O)Cn4c(=O)n(C)c5ccccc54)CC3)nc12
InChIInChI=1S/C25H24ClN7O2S/c1-15-16(26)7-8-17-21(15)29-23(28-17)22-24(36-14-27-22)32-11-9-31(10-12-32)20(34)13-33-19-6-4-3-5-18(19)30(2)25(33)35/h3-8,14H,9-13H2,1-2H3,(H,28,29)
InChIKeyPXXTXMUXFSYTBX-UHFFFAOYSA-N
XLogP3.65
TPSA92.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.03
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[2-[4-[4-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-(5-chloro-4-methyl-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-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one (CID 71680472) is 1-[2-[4-[4-(5-chloro-4-methyl-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-(5-chloro-4-methyl-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-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one is Cc1c(Cl)ccc2[nH]c(-c3ncsc3N3CCN(C(=O)Cn4c(=O)n(C)c5ccccc54)CC3)nc12.
What is the InChIKey of 1-[2-[4-[4-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one?
The InChIKey is PXXTXMUXFSYTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN7O2S/c1-15-16(26)7-8-17-21(15)29-23(28-17)22-24(36-14-27-22)32-11-9-31(10-12-32)20(34)13-33-19-6-4-3-5-18(19)30(2)25(33)35/h3-8,14H,9-13H2,1-2H3,(H,28,29).
What are the key properties of 1-[2-[4-[4-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one?
1-[2-[4-[4-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one has a molecular weight of 522.03 g/mol, XLogP of 3.65, 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-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one is sourced from PubChem (CID 71680472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).