1-[4-[2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one

C29H30N4O2S — CID 55564297

IUPAC1-[4-[2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
SMILESCC(C)(C(=O)N1CCN(C(=O)c2ccccc2SCc2cn3ccccc3n2)CC1)c1ccccc1
InChIInChI=1S/C29H30N4O2S/c1-29(2,22-10-4-3-5-11-22)28(35)32-18-16-31(17-19-32)27(34)24-12-6-7-13-25(24)36-21-23-20-33-15-9-8-14-26(33)30-23/h3-15,20H,16-19,21H2,1-2H3
InChIKeyKWNBYAGHKCMNJC-UHFFFAOYSA-N
MW498.65 g/mol
LogP4.89
Rot. Bonds6

About 1-[4-[2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one

1-[4-[2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one (PubChem CID 55564297) has the molecular formula C29H30N4O2S and a molecular weight of 498.65 g/mol. Its IUPAC name is 1-[4-[2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-[2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
PubChem CID55564297
Molecular FormulaC29H30N4O2S
Molecular Weight498.65 g/mol
Exact Mass498.21
IUPAC Name1-[4-[2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
SMILESCC(C)(C(=O)N1CCN(C(=O)c2ccccc2SCc2cn3ccccc3n2)CC1)c1ccccc1
InChIInChI=1S/C29H30N4O2S/c1-29(2,22-10-4-3-5-11-22)28(35)32-18-16-31(17-19-32)27(34)24-12-6-7-13-25(24)36-21-23-20-33-15-9-8-14-26(33)30-23/h3-15,20H,16-19,21H2,1-2H3
InChIKeyKWNBYAGHKCMNJC-UHFFFAOYSA-N
XLogP4.89
TPSA57.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 31405038
1,4-diazepan-1-yl-[2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)phenyl]methanone
CID 119417819
[1-[2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55616185
[2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)phenyl]-(2-methylmorpholin-4-yl)methanone
CID 134048827
[(3R)-3-aminopyrrolidin-1-yl]-[2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)phenyl]methanone
CID 119412664
(3-aminopiperidin-1-yl)-[2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)phenyl]methanone
CID 119380893
2-methyl-1-[4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]piperazin-1-yl]-2-phenylpropan-1-one
CID 36560232
[2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)phenyl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
CID 154860046
N-(2-amino-2-methylpropyl)-2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzamide;dihydrochloride
CID 119629702
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)phenyl]methanone
CID 25406074
N-(1-hydroxypropan-2-yl)-2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzamide
CID 78857402
2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-N-pyridin-2-ylbenzamide
CID 167974368

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one?
The IUPAC name of 1-[4-[2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one (CID 55564297) is 1-[4-[2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one.
What is the SMILES notation for 1-[4-[2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one?
The canonical SMILES for 1-[4-[2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one is CC(C)(C(=O)N1CCN(C(=O)c2ccccc2SCc2cn3ccccc3n2)CC1)c1ccccc1.
What is the InChIKey of 1-[4-[2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one?
The InChIKey is KWNBYAGHKCMNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2S/c1-29(2,22-10-4-3-5-11-22)28(35)32-18-16-31(17-19-32)27(34)24-12-6-7-13-25(24)36-21-23-20-33-15-9-8-14-26(33)30-23/h3-15,20H,16-19,21H2,1-2H3.
What are the key properties of 1-[4-[2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one?
1-[4-[2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one has a molecular weight of 498.65 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one is sourced from PubChem (CID 55564297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).