2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone

C24H33N5O4S — CID 55470677

IUPAC2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCc1cc(CN2CCN(CC(=O)N3CCCc4cc(S(=O)(=O)N5CCCC5)ccc43)CC2)no1
InChIInChI=1S/C24H33N5O4S/c1-19-15-21(25-33-19)17-26-11-13-27(14-12-26)18-24(30)29-10-4-5-20-16-22(6-7-23(20)29)34(31,32)28-8-2-3-9-28/h6-7,15-16H,2-5,8-14,17-18H2,1H3
InChIKeyHTEXNHIMCFMLQF-UHFFFAOYSA-N
MW487.63 g/mol
LogP1.86
Rot. Bonds6

About 2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone

2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 55470677) has the molecular formula C24H33N5O4S and a molecular weight of 487.63 g/mol. Its IUPAC name is 2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID55470677
Molecular FormulaC24H33N5O4S
Molecular Weight487.63 g/mol
Exact Mass487.23
IUPAC Name2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCc1cc(CN2CCN(CC(=O)N3CCCc4cc(S(=O)(=O)N5CCCC5)ccc43)CC2)no1
InChIInChI=1S/C24H33N5O4S/c1-19-15-21(25-33-19)17-26-11-13-27(14-12-26)18-24(30)29-10-4-5-20-16-22(6-7-23(20)29)34(31,32)28-8-2-3-9-28/h6-7,15-16H,2-5,8-14,17-18H2,1H3
InChIKeyHTEXNHIMCFMLQF-UHFFFAOYSA-N
XLogP1.86
TPSA90.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone with MolForge

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Related Compounds

3-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 27639550
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]ethanone
CID 55412972
3-methyl-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one
CID 134060030
1-[2-oxo-2-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethyl]-1,2,4-triazole-3-carbonitrile
CID 24604285
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone
CID 46636226
1-[6-[[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 16582502
1-acetyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 47957175
3-[[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 9185372
5-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]sulfonyl-1,3-dihydroindol-2-one
CID 110646443
2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 71942307
1-[2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 31000690
3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 134030103

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 55470677) is 2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone is Cc1cc(CN2CCN(CC(=O)N3CCCc4cc(S(=O)(=O)N5CCCC5)ccc43)CC2)no1.
What is the InChIKey of 2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is HTEXNHIMCFMLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O4S/c1-19-15-21(25-33-19)17-26-11-13-27(14-12-26)18-24(30)29-10-4-5-20-16-22(6-7-23(20)29)34(31,32)28-8-2-3-9-28/h6-7,15-16H,2-5,8-14,17-18H2,1H3.
What are the key properties of 2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 487.63 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 55470677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).