[4-(5-butylsulfonyl-1,3-thiazol-2-yl)piperazin-1-yl]-[2-(cyclopentylmethoxy)-5-methylsulfonylphenyl]methanone

C25H35N3O6S3 — CID 11599452

IUPAC[4-(5-butylsulfonyl-1,3-thiazol-2-yl)piperazin-1-yl]-[2-(cyclopentylmethoxy)-5-methylsulfonylphenyl]methanone
SMILESCCCCS(=O)(=O)c1cnc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3OCC3CCCC3)CC2)s1
InChIInChI=1S/C25H35N3O6S3/c1-3-4-15-37(32,33)23-17-26-25(35-23)28-13-11-27(12-14-28)24(29)21-16-20(36(2,30)31)9-10-22(21)34-18-19-7-5-6-8-19/h9-10,16-17,19H,3-8,11-15,18H2,1-2H3
InChIKeyJUUCAIKPXVXXCP-UHFFFAOYSA-N
MW569.77 g/mol
LogP3.65
Rot. Bonds10

About [4-(5-butylsulfonyl-1,3-thiazol-2-yl)piperazin-1-yl]-[2-(cyclopentylmethoxy)-5-methylsulfonylphenyl]methanone

[4-(5-butylsulfonyl-1,3-thiazol-2-yl)piperazin-1-yl]-[2-(cyclopentylmethoxy)-5-methylsulfonylphenyl]methanone (PubChem CID 11599452) has the molecular formula C25H35N3O6S3 and a molecular weight of 569.77 g/mol. Its IUPAC name is [4-(5-butylsulfonyl-1,3-thiazol-2-yl)piperazin-1-yl]-[2-(cyclopentylmethoxy)-5-methylsulfonylphenyl]methanone.

Molecular Properties

Compound Name[4-(5-butylsulfonyl-1,3-thiazol-2-yl)piperazin-1-yl]-[2-(cyclopentylmethoxy)-5-methylsulfonylphenyl]methanone
PubChem CID11599452
Molecular FormulaC25H35N3O6S3
Molecular Weight569.77 g/mol
Exact Mass569.17
IUPAC Name[4-(5-butylsulfonyl-1,3-thiazol-2-yl)piperazin-1-yl]-[2-(cyclopentylmethoxy)-5-methylsulfonylphenyl]methanone
SMILESCCCCS(=O)(=O)c1cnc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3OCC3CCCC3)CC2)s1
InChIInChI=1S/C25H35N3O6S3/c1-3-4-15-37(32,33)23-17-26-25(35-23)28-13-11-27(12-14-28)24(29)21-16-20(36(2,30)31)9-10-22(21)34-18-19-7-5-6-8-19/h9-10,16-17,19H,3-8,11-15,18H2,1-2H3
InChIKeyJUUCAIKPXVXXCP-UHFFFAOYSA-N
XLogP3.65
TPSA113.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.77
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [4-(5-butylsulfonyl-1,3-thiazol-2-yl)piperazin-1-yl]-[2-(cyclopentylmethoxy)-5-methylsulfonylphenyl]methanone with MolForge

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Related Compounds

2-[4-(2-cyclohexyloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-1,3-thiazole-5-carbonitrile
CID 21100209
[4-[5-(benzenesulfonyl)-1,3-thiazol-2-yl]piperazin-1-yl]-[2-[(1-methylcyclopropyl)methoxy]-5-methylsulfonylphenyl]methanone
CID 141447760
[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 69291158
(5-methylsulfonyl-2-propan-2-yloxyphenyl)-[4-(5-pyridin-4-ylsulfonyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 21100250
[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 69291063
[2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 69291186
[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone
CID 11699386
(2-butan-2-yloxy-5-methylsulfonylphenyl)-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone
CID 21100156
4-[4-[2-(cyclopropylmethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]-2,3-difluorobenzonitrile
CID 69291151
[5-methylsulfonyl-2-(1,1,1-trifluorobutan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone
CID 21100303
(2-cyclopentyloxy-5-methylsulfonylphenyl)-[4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone
CID 69289190
2-(cyclopropylmethoxy)-5-nonylsulfonylbenzoic acid
CID 150593575

Frequently Asked Questions

What is the IUPAC name of [4-(5-butylsulfonyl-1,3-thiazol-2-yl)piperazin-1-yl]-[2-(cyclopentylmethoxy)-5-methylsulfonylphenyl]methanone?
The IUPAC name of [4-(5-butylsulfonyl-1,3-thiazol-2-yl)piperazin-1-yl]-[2-(cyclopentylmethoxy)-5-methylsulfonylphenyl]methanone (CID 11599452) is [4-(5-butylsulfonyl-1,3-thiazol-2-yl)piperazin-1-yl]-[2-(cyclopentylmethoxy)-5-methylsulfonylphenyl]methanone.
What is the SMILES notation for [4-(5-butylsulfonyl-1,3-thiazol-2-yl)piperazin-1-yl]-[2-(cyclopentylmethoxy)-5-methylsulfonylphenyl]methanone?
The canonical SMILES for [4-(5-butylsulfonyl-1,3-thiazol-2-yl)piperazin-1-yl]-[2-(cyclopentylmethoxy)-5-methylsulfonylphenyl]methanone is CCCCS(=O)(=O)c1cnc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3OCC3CCCC3)CC2)s1.
What is the InChIKey of [4-(5-butylsulfonyl-1,3-thiazol-2-yl)piperazin-1-yl]-[2-(cyclopentylmethoxy)-5-methylsulfonylphenyl]methanone?
The InChIKey is JUUCAIKPXVXXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O6S3/c1-3-4-15-37(32,33)23-17-26-25(35-23)28-13-11-27(12-14-28)24(29)21-16-20(36(2,30)31)9-10-22(21)34-18-19-7-5-6-8-19/h9-10,16-17,19H,3-8,11-15,18H2,1-2H3.
What are the key properties of [4-(5-butylsulfonyl-1,3-thiazol-2-yl)piperazin-1-yl]-[2-(cyclopentylmethoxy)-5-methylsulfonylphenyl]methanone?
[4-(5-butylsulfonyl-1,3-thiazol-2-yl)piperazin-1-yl]-[2-(cyclopentylmethoxy)-5-methylsulfonylphenyl]methanone has a molecular weight of 569.77 g/mol, XLogP of 3.65, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-butylsulfonyl-1,3-thiazol-2-yl)piperazin-1-yl]-[2-(cyclopentylmethoxy)-5-methylsulfonylphenyl]methanone is sourced from PubChem (CID 11599452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).