1-[4-[[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanone

C22H30N4O3S2 — CID 60603912

IUPAC1-[4-[[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2nc(-c3ccc(S(=O)(=O)N4CCCCCC4)cc3)cs2)CC1
InChIInChI=1S/C22H30N4O3S2/c1-18(27)25-14-12-24(13-15-25)16-22-23-21(17-30-22)19-6-8-20(9-7-19)31(28,29)26-10-4-2-3-5-11-26/h6-9,17H,2-5,10-16H2,1H3
InChIKeyRNJUXRLGGQLXRD-UHFFFAOYSA-N
MW462.64 g/mol
LogP3.04
Rot. Bonds5

About 1-[4-[[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanone

1-[4-[[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 60603912) has the molecular formula C22H30N4O3S2 and a molecular weight of 462.64 g/mol. Its IUPAC name is 1-[4-[[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanone
PubChem CID60603912
Molecular FormulaC22H30N4O3S2
Molecular Weight462.64 g/mol
Exact Mass462.18
IUPAC Name1-[4-[[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2nc(-c3ccc(S(=O)(=O)N4CCCCCC4)cc3)cs2)CC1
InChIInChI=1S/C22H30N4O3S2/c1-18(27)25-14-12-24(13-15-25)16-22-23-21(17-30-22)19-6-8-20(9-7-19)31(28,29)26-10-4-2-3-5-11-26/h6-9,17H,2-5,10-16H2,1H3
InChIKeyRNJUXRLGGQLXRD-UHFFFAOYSA-N
XLogP3.04
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-2,5-dione
CID 55921685
3-ethyl-1-[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]pentan-2-one
CID 157094162
1-(4-methylphenyl)-3-[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]propan-2-one
CID 157283485
4-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole
CID 25191881
2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-4-(4-methoxyphenyl)-1,3-thiazole
CID 30463647
4-methyl-2-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazole
CID 9422820
2-[[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-4-(4-methoxyphenyl)-1,3-thiazole
CID 30463697
2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-4-phenyl-1,3-thiazole
CID 30463446
2-methyl-4-[[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazole
CID 55630104
1-[2-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]ethyl]pyrrolidin-2-one
CID 52587338
2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(4-methoxyphenyl)-1,3-thiazole
CID 30463674
1-(2-methylphenoxy)-3-[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]propan-2-one
CID 159448954

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanone (CID 60603912) is 1-[4-[[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(Cc2nc(-c3ccc(S(=O)(=O)N4CCCCCC4)cc3)cs2)CC1.
What is the InChIKey of 1-[4-[[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanone?
The InChIKey is RNJUXRLGGQLXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S2/c1-18(27)25-14-12-24(13-15-25)16-22-23-21(17-30-22)19-6-8-20(9-7-19)31(28,29)26-10-4-2-3-5-11-26/h6-9,17H,2-5,10-16H2,1H3.
What are the key properties of 1-[4-[[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanone?
1-[4-[[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 462.64 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 60603912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).