1-[3-methyl-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]thieno[2,3-b]pyridin-5-yl]ethanone

C24H27N3O4S2 — CID 30902917

IUPAC1-[3-methyl-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]thieno[2,3-b]pyridin-5-yl]ethanone
SMILESCC(=O)c1cnc2sc(C(=O)N3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)c(C)c2c1
InChIInChI=1S/C24H27N3O4S2/c1-15(2)18-5-7-20(8-6-18)33(30,31)27-11-9-26(10-12-27)24(29)22-16(3)21-13-19(17(4)28)14-25-23(21)32-22/h5-8,13-15H,9-12H2,1-4H3
InChIKeyRTLVETJJXYVMDK-UHFFFAOYSA-N
MW485.63 g/mol
LogP4.08
Rot. Bonds5

About 1-[3-methyl-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]thieno[2,3-b]pyridin-5-yl]ethanone

1-[3-methyl-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]thieno[2,3-b]pyridin-5-yl]ethanone (PubChem CID 30902917) has the molecular formula C24H27N3O4S2 and a molecular weight of 485.63 g/mol. Its IUPAC name is 1-[3-methyl-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]thieno[2,3-b]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-methyl-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]thieno[2,3-b]pyridin-5-yl]ethanone
PubChem CID30902917
Molecular FormulaC24H27N3O4S2
Molecular Weight485.63 g/mol
Exact Mass485.14
IUPAC Name1-[3-methyl-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]thieno[2,3-b]pyridin-5-yl]ethanone
SMILESCC(=O)c1cnc2sc(C(=O)N3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)c(C)c2c1
InChIInChI=1S/C24H27N3O4S2/c1-15(2)18-5-7-20(8-6-18)33(30,31)27-11-9-26(10-12-27)24(29)22-16(3)21-13-19(17(4)28)14-25-23(21)32-22/h5-8,13-15H,9-12H2,1-4H3
InChIKeyRTLVETJJXYVMDK-UHFFFAOYSA-N
XLogP4.08
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 3872906
1-[4-[4-(2-cyclopropyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 55537367
(5-methylfuran-2-yl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 9344084
(5-nitrothiophen-2-yl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 26554394
[(1R,2S)-2-methylcyclopropyl]-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 9344045
[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 33155139
(2,6-difluorophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 4249772
3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 2711263
(5-methyl-1-phenylpyrazol-4-yl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 17489584
piperidin-4-yl-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 119266637
6-methyl-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-1H-pyridin-2-one
CID 55836861
1-propan-2-yl-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 113072676

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]thieno[2,3-b]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-methyl-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]thieno[2,3-b]pyridin-5-yl]ethanone (CID 30902917) is 1-[3-methyl-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]thieno[2,3-b]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[3-methyl-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]thieno[2,3-b]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-methyl-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]thieno[2,3-b]pyridin-5-yl]ethanone is CC(=O)c1cnc2sc(C(=O)N3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)c(C)c2c1.
What is the InChIKey of 1-[3-methyl-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]thieno[2,3-b]pyridin-5-yl]ethanone?
The InChIKey is RTLVETJJXYVMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S2/c1-15(2)18-5-7-20(8-6-18)33(30,31)27-11-9-26(10-12-27)24(29)22-16(3)21-13-19(17(4)28)14-25-23(21)32-22/h5-8,13-15H,9-12H2,1-4H3.
What are the key properties of 1-[3-methyl-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]thieno[2,3-b]pyridin-5-yl]ethanone?
1-[3-methyl-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]thieno[2,3-b]pyridin-5-yl]ethanone has a molecular weight of 485.63 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]thieno[2,3-b]pyridin-5-yl]ethanone is sourced from PubChem (CID 30902917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).