[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methanone

C25H29FN4O5S2 — CID 16861826

IUPAC[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methanone
SMILESCOc1ccc(OC)c2sc(N3CCN(C(=O)C4CCCN(S(=O)(=O)c5ccc(F)cc5)C4)CC3)nc12
InChIInChI=1S/C25H29FN4O5S2/c1-34-20-9-10-21(35-2)23-22(20)27-25(36-23)29-14-12-28(13-15-29)24(31)17-4-3-11-30(16-17)37(32,33)19-7-5-18(26)6-8-19/h5-10,17H,3-4,11-16H2,1-2H3
InChIKeyKEBWNNCBUHPKOQ-UHFFFAOYSA-N
MW548.66 g/mol
LogP3.20
Rot. Bonds6

About [4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methanone

[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methanone (PubChem CID 16861826) has the molecular formula C25H29FN4O5S2 and a molecular weight of 548.66 g/mol. Its IUPAC name is [4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methanone
PubChem CID16861826
Molecular FormulaC25H29FN4O5S2
Molecular Weight548.66 g/mol
Exact Mass548.16
IUPAC Name[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methanone
SMILESCOc1ccc(OC)c2sc(N3CCN(C(=O)C4CCCN(S(=O)(=O)c5ccc(F)cc5)C4)CC3)nc12
InChIInChI=1S/C25H29FN4O5S2/c1-34-20-9-10-21(35-2)23-22(20)27-25(36-23)29-14-12-28(13-15-29)24(31)17-4-3-11-30(16-17)37(32,33)19-7-5-18(26)6-8-19/h5-10,17H,3-4,11-16H2,1-2H3
InChIKeyKEBWNNCBUHPKOQ-UHFFFAOYSA-N
XLogP3.20
TPSA92.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.66
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methanone with MolForge

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Related Compounds

[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 26687371
[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16861814
[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 3236130
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16829248
methyl 1-[(3S)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
CID 40947352
[4-(4-methoxyphenyl)piperazin-1-yl]-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone
CID 41302540
[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16861832
cyclohexyl-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7292682
[(3R)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 7258408
[1-(benzenesulfonyl)piperidin-3-yl]-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16829054
[4-(2-fluorophenyl)piperazin-1-yl]-[(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 41302616
[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 2931612

Frequently Asked Questions

What is the IUPAC name of [4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methanone?
The IUPAC name of [4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methanone (CID 16861826) is [4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methanone.
What is the SMILES notation for [4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methanone?
The canonical SMILES for [4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methanone is COc1ccc(OC)c2sc(N3CCN(C(=O)C4CCCN(S(=O)(=O)c5ccc(F)cc5)C4)CC3)nc12.
What is the InChIKey of [4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methanone?
The InChIKey is KEBWNNCBUHPKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O5S2/c1-34-20-9-10-21(35-2)23-22(20)27-25(36-23)29-14-12-28(13-15-29)24(31)17-4-3-11-30(16-17)37(32,33)19-7-5-18(26)6-8-19/h5-10,17H,3-4,11-16H2,1-2H3.
What are the key properties of [4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methanone?
[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methanone has a molecular weight of 548.66 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methanone is sourced from PubChem (CID 16861826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).