1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one

C24H29N3O2S2 — CID 41086317

IUPAC1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one
SMILESCCOc1cccc2sc(N3CCN(C(=O)CCCSc4ccc(C)cc4)CC3)nc12
InChIInChI=1S/C24H29N3O2S2/c1-3-29-20-6-4-7-21-23(20)25-24(31-21)27-15-13-26(14-16-27)22(28)8-5-17-30-19-11-9-18(2)10-12-19/h4,6-7,9-12H,3,5,8,13-17H2,1-2H3
InChIKeyOHSMXVBKNPQQMF-UHFFFAOYSA-N
MW455.65 g/mol
LogP5.22
Rot. Bonds8

About 1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one

1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one (PubChem CID 41086317) has the molecular formula C24H29N3O2S2 and a molecular weight of 455.65 g/mol. Its IUPAC name is 1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one.

Molecular Properties

Compound Name1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one
PubChem CID41086317
Molecular FormulaC24H29N3O2S2
Molecular Weight455.65 g/mol
Exact Mass455.17
IUPAC Name1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one
SMILESCCOc1cccc2sc(N3CCN(C(=O)CCCSc4ccc(C)cc4)CC3)nc12
InChIInChI=1S/C24H29N3O2S2/c1-3-29-20-6-4-7-21-23(20)25-24(31-21)27-15-13-26(14-16-27)22(28)8-5-17-30-19-11-9-18(2)10-12-19/h4,6-7,9-12H,3,5,8,13-17H2,1-2H3
InChIKeyOHSMXVBKNPQQMF-UHFFFAOYSA-N
XLogP5.22
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.65
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one
CID 41116250
1-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one
CID 41086316
1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one
CID 41086318
3-(4-methylphenyl)sulfanyl-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 16938672
4-(4-chlorophenyl)sulfanyl-1-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 41272490
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethylsulfanylphenyl)methanone
CID 41044532
1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylpropan-1-one
CID 7539470
1-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one
CID 41086324
4-(4-chlorophenyl)sulfanyl-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 16938698
1-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-phenylsulfanylbutan-1-one
CID 41085990
1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-phenylsulfanylbutan-1-one
CID 41085989
(2,4-dimethylphenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539479

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one?
The IUPAC name of 1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one (CID 41086317) is 1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one.
What is the SMILES notation for 1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one?
The canonical SMILES for 1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one is CCOc1cccc2sc(N3CCN(C(=O)CCCSc4ccc(C)cc4)CC3)nc12.
What is the InChIKey of 1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one?
The InChIKey is OHSMXVBKNPQQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S2/c1-3-29-20-6-4-7-21-23(20)25-24(31-21)27-15-13-26(14-16-27)22(28)8-5-17-30-19-11-9-18(2)10-12-19/h4,6-7,9-12H,3,5,8,13-17H2,1-2H3.
What are the key properties of 1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one?
1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one has a molecular weight of 455.65 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one is sourced from PubChem (CID 41086317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).