[4-(2,5-dimethylphenyl)piperazin-1-yl]-[4-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)phenyl]methanone

C26H27N5OS — CID 15944696

IUPAC[4-(2,5-dimethylphenyl)piperazin-1-yl]-[4-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)phenyl]methanone
SMILESCc1ccc(C)c(N2CCN(C(=O)c3ccc(CSc4nc5ccncc5[nH]4)cc3)CC2)c1
InChIInChI=1S/C26H27N5OS/c1-18-3-4-19(2)24(15-18)30-11-13-31(14-12-30)25(32)21-7-5-20(6-8-21)17-33-26-28-22-9-10-27-16-23(22)29-26/h3-10,15-16H,11-14,17H2,1-2H3,(H,28,29)
InChIKeyJTSHJXIXOARWHY-UHFFFAOYSA-N
MW457.60 g/mol
LogP4.83
Rot. Bonds5

About [4-(2,5-dimethylphenyl)piperazin-1-yl]-[4-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)phenyl]methanone

[4-(2,5-dimethylphenyl)piperazin-1-yl]-[4-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)phenyl]methanone (PubChem CID 15944696) has the molecular formula C26H27N5OS and a molecular weight of 457.60 g/mol. Its IUPAC name is [4-(2,5-dimethylphenyl)piperazin-1-yl]-[4-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(2,5-dimethylphenyl)piperazin-1-yl]-[4-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)phenyl]methanone
PubChem CID15944696
Molecular FormulaC26H27N5OS
Molecular Weight457.60 g/mol
Exact Mass457.19
IUPAC Name[4-(2,5-dimethylphenyl)piperazin-1-yl]-[4-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)phenyl]methanone
SMILESCc1ccc(C)c(N2CCN(C(=O)c3ccc(CSc4nc5ccncc5[nH]4)cc3)CC2)c1
InChIInChI=1S/C26H27N5OS/c1-18-3-4-19(2)24(15-18)30-11-13-31(14-12-30)25(32)21-7-5-20(6-8-21)17-33-26-28-22-9-10-27-16-23(22)29-26/h3-10,15-16H,11-14,17H2,1-2H3,(H,28,29)
InChIKeyJTSHJXIXOARWHY-UHFFFAOYSA-N
XLogP4.83
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dimethylphenyl)piperazin-1-yl]-[4-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)phenyl]methanone?
The IUPAC name of [4-(2,5-dimethylphenyl)piperazin-1-yl]-[4-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)phenyl]methanone (CID 15944696) is [4-(2,5-dimethylphenyl)piperazin-1-yl]-[4-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)phenyl]methanone.
What is the SMILES notation for [4-(2,5-dimethylphenyl)piperazin-1-yl]-[4-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)phenyl]methanone?
The canonical SMILES for [4-(2,5-dimethylphenyl)piperazin-1-yl]-[4-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)phenyl]methanone is Cc1ccc(C)c(N2CCN(C(=O)c3ccc(CSc4nc5ccncc5[nH]4)cc3)CC2)c1.
What is the InChIKey of [4-(2,5-dimethylphenyl)piperazin-1-yl]-[4-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)phenyl]methanone?
The InChIKey is JTSHJXIXOARWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5OS/c1-18-3-4-19(2)24(15-18)30-11-13-31(14-12-30)25(32)21-7-5-20(6-8-21)17-33-26-28-22-9-10-27-16-23(22)29-26/h3-10,15-16H,11-14,17H2,1-2H3,(H,28,29).
What are the key properties of [4-(2,5-dimethylphenyl)piperazin-1-yl]-[4-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)phenyl]methanone?
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[4-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)phenyl]methanone has a molecular weight of 457.60 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dimethylphenyl)piperazin-1-yl]-[4-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)phenyl]methanone is sourced from PubChem (CID 15944696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).